{ "meta": { "disclaimer": "Do not rely on openFDA to make decisions regarding medical care. While we make every effort to ensure that data is accurate, you should assume all results are unvalidated. We may limit or otherwise restrict your access to the API in line with our Terms of Service.", "terms": "https://open.fda.gov/terms/", "license": "https://open.fda.gov/license/", "last_updated": "2026-09-09", "results": { "skip": 0, "limit": 1, "total": 1 } }, "results": [ { "codes": [ { "uuid": "55bc2d63-390b-49f3-9716-63da0d51dd1e", "code": "17406-45-0", "type": "PRIMARY", "url": "https://commonchemistry.cas.org/detail?cas_rn=17406-45-0", "code_system": "CAS", "references": [ "80386cfc-8e63-4ba1-a128-b8a956e59f4b", "75bbe2ee-23a2-4c21-9c8f-ea37b148c2ae" ] }, { "uuid": "efc16c64-9167-4233-bc58-83ea577faf4c", "code": "TOMATINE", "type": "PRIMARY", "url": "https://en.wikipedia.org/wiki/Tomatine", "code_system": "WIKIPEDIA", "references": [ "80386cfc-8e63-4ba1-a128-b8a956e59f4b" ] }, { "uuid": "8ed044ce-ad77-4e81-84c5-bd7962202bfa", "code": "241-429-5", "type": "PRIMARY", "url": "https://echa.europa.eu/substance-information/-/substanceinfo/100.037.647", "code_system": "ECHA (EC/EINECS)", "references": [ "80386cfc-8e63-4ba1-a128-b8a956e59f4b" ] }, { "uuid": "164b649a-a539-4036-baf8-82d1613b5f17", "code": "m10974", "comments": "Merck Index", "type": "PRIMARY", "url": "https://merckindex.rsc.org/monographs/m10974?q=authorize", "code_system": "MERCK INDEX", "references": [ "80386cfc-8e63-4ba1-a128-b8a956e59f4b" ] }, { "uuid": "95708ac3-bc90-40f6-a907-0062405711b5", "code": "28523", "type": "PRIMARY", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/28523", "code_system": "PUBCHEM", "references": [ "80386cfc-8e63-4ba1-a128-b8a956e59f4b" ] }, { "uuid": "ee89b3ca-428e-904c-2516-6134bb181475", "code": "3558", "type": "PRIMARY", "url": "https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3558", "code_system": "HSDB", "references": [ "27a346d9-0738-ab97-f5f9-e8fd161de698" ] }, { "uuid": "deb86ae0-7b25-b73f-bb21-c4bf1c1b3352", "code": "DTXSID5040413", "type": "PRIMARY", "url": "https://comptox.epa.gov/dashboard/chemical/details/DTXSID5040413", "code_system": "EPA CompTox", "references": [ "35b49d82-5ac5-b812-1550-6b1605814cea" ] }, { "uuid": "7f3f20a1-e1a0-4964-b695-1f5bb46458d0", "code": "31U6547O08", "type": "PRIMARY", "code_system": "FDA UNII" }, { "uuid": "5ba0f116-b64b-74f2-e45a-90d60e1691ba", "code": "9630", "type": "PRIMARY", "url": "https://www.ebi.ac.uk/chebi/chebiOntology.do?chebiId=CHEBI:9630", "code_system": "CHEBI", "references": [ "fec74ac9-60a8-fae7-3f8c-e27f8b190904" ] }, { "uuid": "4b84f32e-a15a-c807-9100-ea917f8f5b7b", "code": "9223", "type": "PRIMARY", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9223", "code_system": "NSC", "references": [ "3a38a19b-e6c8-c6ed-4f22-f8909192ebc0" ] }, { "uuid": "f5469cca-2e95-a539-e182-f495ab513fdf", "code": "234440", "type": "PRIMARY", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=234440", "code_system": "NSC", "references": [ "3a38a19b-e6c8-c6ed-4f22-f8909192ebc0" ] } ], "substance_class": "chemical", "names": [ { "uuid": "a89ec8a7-1a9f-482b-b7b3-2158b121fa79", "name": ".ALPHA.-TOMATINE", "stdName": ".ALPHA.-TOMATINE", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "ffcc6f1b-315a-4075-8cf5-055203671f1c", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false }, { "uuid": "d5c40020-6d14-4944-9a5e-bf78eb7db2f3", "name": "LYCOPERSICIN", "stdName": "LYCOPERSICIN", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "ffcc6f1b-315a-4075-8cf5-055203671f1c", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false }, { "uuid": "355e14e9-7e77-4273-be35-029db8aff513", "name": "NSC-234440", "stdName": "NSC-234440", "type": "cd", "languages": [ "en" ], "preferred": false, "references": [ "fe8eabc2-6f97-4913-b84d-ae9c3bfb19af", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false }, { "uuid": "482290f2-20ea-4076-89c8-2446c9251980", "name": "NSC-9223", "stdName": "NSC-9223", "type": "cd", "languages": [ "en" ], "preferred": false, "references": [ "fe8eabc2-6f97-4913-b84d-ae9c3bfb19af", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false }, { "uuid": "3c4636b2-ee8c-40a5-aca5-6f7a564ffc7e", "name": "TOMATINE", "stdName": "TOMATINE", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "9935a2b0-9793-42ce-9fdb-c735ee229e8a", "2b0c3ad3-58a8-46c9-9f56-58467af6a7f3", "8a69f92c-fd2d-416d-ac3d-82179d2597ad", "9d00986a-a7ff-4f3d-a67e-66f77fef721a", "d9a08803-836c-416d-8812-677410328823", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": true }, { "uuid": "0f97c0aa-116a-4ff7-bba5-e027fa15d235", "name": "TOMATINE [HSDB]", "stdName": "TOMATINE [HSDB]", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "d9a08803-836c-416d-8812-677410328823", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false }, { "uuid": "b50904a0-feff-44bc-a989-d65900bf4095", "name": "TOMATINE [MI]", "stdName": "TOMATINE [MI]", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "9d00986a-a7ff-4f3d-a67e-66f77fef721a", "46140d86-00da-410d-8063-01060216e4dc" ], "display_name": false } ], "references": [ { "uuid": "2b0c3ad3-58a8-46c9-9f56-58467af6a7f3", "citation": "MERCK", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE", "AUTO_SELECTED" ] }, { "uuid": "46140d86-00da-410d-8063-01060216e4dc", "citation": "MERCK INDEX", "doc_type": "MERCK INDEX", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "9d00986a-a7ff-4f3d-a67e-66f77fef721a", "citation": "MERCK INDEX", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "d9a08803-836c-416d-8812-677410328823", "citation": "HSDB", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "ffcc6f1b-315a-4075-8cf5-055203671f1c", "citation": "STN", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "fe8eabc2-6f97-4913-b84d-ae9c3bfb19af", "citation": "CHEMID", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "80386cfc-8e63-4ba1-a128-b8a956e59f4b", "citation": "SRS CODE IMPORT", "doc_type": "SRS", "public_domain": true, "document_date": 1493389650000, "tags": [ "NOMEN" ] }, { "uuid": "d664d42c-356c-48bc-9f17-fef1133782d0", "citation": "SRS import [31U6547O08]", "url": "http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=31U6547O08", "doc_type": "SRS", "public_domain": true, "document_date": 1493389650000, "tags": [ "NOMEN" ] }, { "uuid": "8a69f92c-fd2d-416d-ac3d-82179d2597ad", "citation": "TOMATINE [MI]", "doc_type": "SRS_LOCATOR", "public_domain": true }, { "uuid": "9935a2b0-9793-42ce-9fdb-c735ee229e8a", "citation": "TOMATINE [HSDB]", "doc_type": "SRS_LOCATOR", "public_domain": true }, { "uuid": "27a346d9-0738-ab97-f5f9-e8fd161de698", "citation": "WEBSITE", "url": "https://toxnet.nlm.nih.gov/cgi-bin/sis/search2/r?dbs+hsdb:@term+@rn+@rel+17406-45-0", "doc_type": "WEBSITE", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE" ] }, { "uuid": "35b49d82-5ac5-b812-1550-6b1605814cea", "citation": "WEBSITE", "url": "https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=17406-45-0", "doc_type": "WEBSITE", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE" ] }, { "uuid": "fec74ac9-60a8-fae7-3f8c-e27f8b190904", "doc_type": "SYSTEM", "public_domain": true }, { "uuid": "75bbe2ee-23a2-4c21-9c8f-ea37b148c2ae", "citation": "STN", "doc_type": "STN (SCIFINDER)", "public_domain": true }, { "uuid": "3a38a19b-e6c8-c6ed-4f22-f8909192ebc0", "citation": "NCI", "doc_type": "NCI DRUG DICTIONARY", "public_domain": true } ], "definition_type": "PRIMARY", "moieties": [ { "uuid": "7cf38500-516d-4a89-85b4-b743b842bce7", "id": "7cf38500-516d-4a89-85b4-b743b842bce7", "molfile": "\n Marvin 01132106292D \n\n 72 81 0 0 1 0 999 V2000\n 20.4869 -8.7587 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 19.9789 -9.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1431 -9.1958 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 18.3880 -9.6422 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 18.3880 -10.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6330 -10.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8779 -10.5112 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 16.1181 -10.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3582 -10.5112 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 15.3582 -9.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1181 -9.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8779 -9.6422 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 16.8779 -8.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6330 -9.1958 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 17.6330 -8.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3880 -7.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1431 -8.3267 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 19.1383 -7.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9789 -8.0561 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 20.4822 -7.3533 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 20.4822 -6.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.3086 -7.6144 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 21.3086 -6.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0160 -6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.7189 -6.7929 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 23.4265 -6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.7189 -7.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0160 -8.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 21.3133 -8.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6033 -10.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7865 -10.9623 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 13.3638 -10.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5422 -10.2736 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 12.1196 -9.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3171 -9.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1434 -10.9955 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 11.3266 -11.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2752 -10.9955 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 8.8667 -10.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0500 -10.2831 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 7.6415 -9.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8342 -9.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6367 -10.9955 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 6.8200 -10.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0452 -11.7031 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 7.6320 -12.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2094 -13.1182 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 6.3879 -13.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9701 -13.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3689 -14.5239 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 5.9463 -15.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1857 -14.5429 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 7.5845 -15.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6130 -13.8306 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 8.4299 -13.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8667 -11.7031 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 9.2752 -12.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6835 -13.1277 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 9.2752 -13.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6835 -14.5476 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 9.2752 -15.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8070 -15.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5051 -14.5524 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0\n 10.9183 -15.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9183 -13.8448 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0\n 11.7397 -13.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5051 -13.1277 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 10.9183 -12.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5660 -11.6935 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0\n 12.1671 -12.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3876 -11.6841 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0\n 13.8102 -12.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 1 0 0 0\n 19 1 1 0 0 0 0\n 1 29 1 0 0 0 0\n 3 2 1 1 0 0 0\n 3 4 1 0 0 0 0\n 17 3 1 0 0 0 0\n 4 5 1 6 0 0 0\n 4 14 1 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 1 1 0 0 0\n 12 7 1 0 0 0 0\n 9 8 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 30 1 1 0 0 0\n 10 11 1 0 0 0 0\n 12 11 1 0 0 0 0\n 12 13 1 1 0 0 0\n 14 12 1 0 0 0 0\n 14 15 1 1 0 0 0\n 15 16 1 0 0 0 0\n 17 16 1 0 0 0 0\n 17 18 1 0 0 0 0\n 19 17 1 1 0 0 0\n 19 20 1 0 0 0 0\n 20 21 1 6 0 0 0\n 20 22 1 0 0 0 0\n 22 23 1 0 0 0 0\n 22 28 1 0 0 0 0\n 22 29 1 6 0 0 0\n 24 23 1 0 0 0 0\n 25 24 1 0 0 0 0\n 25 26 1 6 0 0 0\n 25 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 31 30 1 1 0 0 0\n 31 32 1 0 0 0 0\n 71 31 1 0 0 0 0\n 33 32 1 0 0 0 0\n 33 34 1 1 0 0 0\n 36 33 1 0 0 0 0\n 35 34 1 0 0 0 0\n 36 37 1 1 0 0 0\n 36 69 1 0 0 0 0\n 38 37 1 1 0 0 0\n 38 39 1 0 0 0 0\n 56 38 1 0 0 0 0\n 40 39 1 0 0 0 0\n 40 41 1 1 0 0 0\n 43 40 1 0 0 0 0\n 42 41 1 0 0 0 0\n 43 44 1 6 0 0 0\n 43 45 1 0 0 0 0\n 45 46 1 1 0 0 0\n 45 56 1 0 0 0 0\n 47 46 1 1 0 0 0\n 47 48 1 0 0 0 0\n 54 47 1 0 0 0 0\n 49 48 1 0 0 0 0\n 50 49 1 0 0 0 0\n 50 51 1 6 0 0 0\n 52 50 1 0 0 0 0\n 52 53 1 1 0 0 0\n 52 54 1 0 0 0 0\n 54 55 1 6 0 0 0\n 56 57 1 6 0 0 0\n 58 57 1 1 0 0 0\n 58 59 1 0 0 0 0\n 67 58 1 0 0 0 0\n 60 59 1 0 0 0 0\n 60 61 1 1 0 0 0\n 63 60 1 0 0 0 0\n 62 61 1 0 0 0 0\n 63 64 1 6 0 0 0\n 63 65 1 0 0 0 0\n 65 66 1 1 0 0 0\n 65 67 1 0 0 0 0\n 67 68 1 6 0 0 0\n 69 70 1 1 0 0 0\n 69 71 1 0 0 0 0\n 71 72 1 6 0 0 0\nM END", "smiles": "C[C@H]1CC[C@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CCC43C)O[C@H]7[C@@H]([C@H]([C@H]([C@@H](CO)O7)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](CO)O8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@@H](CO)O%10)O)O)O)O)O)O2)NC1", "formula": "C50H83NO21", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "count_amount": { "type": "MOL RATIO", "average": 1, "units": "MOL RATIO", "uuid": "0069b4c7-56dc-465e-819c-8fa82e14855d" }, "defined_stereo": 30, "ez_centers": 0, "molecular_weight": "1034.1901", "optical_activity": "UNSPECIFIED", "stereo_centers": 31 } ], "definition_level": "COMPLETE", "uuid": "9b0259b6-6dfe-4975-9395-bd783da1e652", "version": "7", "structure": { "id": "5bd20166-39c5-4243-b3a3-c29e1fbcd214", "molfile": "\n Marvin 01132104452D \n\n 82 91 0 0 1 0 999 V2000\n 19.1330 -8.3223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8620 -11.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.0409 -11.6969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 21.2973 -7.6104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.2703 -10.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 19.1330 -9.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.6784 -13.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.1370 -10.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 13.7792 -10.9565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.4995 -13.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 13.3805 -11.6779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 16.8690 -9.6371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 19.9683 -8.0518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.5594 -11.6873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.6090 -13.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.9125 -13.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.2056 -13.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 21.3020 -8.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4761 -8.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.2703 -12.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6237 -9.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 18.3783 -9.6371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8620 -10.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2703 -13.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3567 -10.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3206 -10.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6280 -12.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6327 -10.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.4995 -14.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.5356 -10.2682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.1819 -14.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.0457 -10.2777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.6784 -14.5399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 19.9683 -9.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0044 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4714 -7.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.8690 -10.5056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.3845 -13.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3783 -7.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6237 -8.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5956 -10.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1096 -9.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3655 -14.5162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 18.3783 -10.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.2973 -6.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9669 -13.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1096 -10.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6237 -10.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3501 -10.5056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 13.8029 -12.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9125 -12.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4254 -13.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1607 -12.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7335 -13.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.7069 -7.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8164 -10.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9125 -15.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5805 -15.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1282 -7.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3501 -9.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8690 -8.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9432 -15.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0044 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1132 -9.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2703 -15.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6375 -9.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.7069 -6.7893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.4714 -6.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8306 -9.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3111 -9.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8018 -15.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4141 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1282 -10.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8642 -11.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6189 -10.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3735 -8.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 20.9176 -9.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6784 -11.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0220 -13.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0865 -12.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1873 -11.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9636 -7.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\n 6 1 1 0 0 0 0\n 10 7 1 0 0 0 0\n 11 9 1 0 0 0 0\n 13 1 1 0 0 0 0\n 8 14 1 0 0 0 0\n 14 11 1 0 0 0 0\n 16 10 1 0 0 0 0\n 15 17 1 0 0 0 0\n 4 18 1 0 0 0 0\n 18 19 1 0 0 0 0\n 19 13 1 0 0 0 0\n 7 20 1 0 0 0 0\n 2 20 1 6 0 0 0\n 12 21 1 0 0 0 0\n 22 6 1 0 0 0 0\n 21 22 1 0 0 0 0\n 23 5 1 0 0 0 0\n 24 7 1 0 0 0 0\n 25 9 1 0 0 0 0\n 5 26 1 0 0 0 0\n 8 26 1 1 0 0 0\n 17 27 1 0 0 0 0\n 3 27 1 1 0 0 0\n 28 3 1 0 0 0 0\n 29 16 1 0 0 0 0\n 30 25 1 0 0 0 0\n 30 8 1 0 0 0 0\n 31 15 1 0 0 0 0\n 32 23 1 0 0 0 0\n 32 28 1 0 0 0 0\n 29 33 1 0 0 0 0\n 33 24 1 0 0 0 0\n 34 6 1 0 0 0 0\n 34 19 1 0 0 0 0\n 35 4 1 0 0 0 0\n 4 36 1 0 0 0 0\n 36 13 1 0 0 0 0\n 37 12 1 0 0 0 0\n 38 17 1 0 0 0 0\n 39 1 1 0 0 0 0\n 21 40 1 0 0 0 0\n 40 39 1 0 0 0 0\n 9 41 1 0 0 0 0\n 42 12 1 0 0 0 0\n 43 31 1 0 0 0 0\n 44 22 1 0 0 0 0\n 4 45 1 6 0 0 0\n 46 38 1 0 0 0 0\n 46 43 1 0 0 0 0\n 47 37 1 0 0 0 0\n 48 44 1 0 0 0 0\n 48 37 1 0 0 0 0\n 49 41 1 1 0 0 0\n 49 47 1 0 0 0 0\n 11 50 1 6 0 0 0\n 10 51 1 6 0 0 0\n 15 52 1 6 0 0 0\n 14 53 1 1 0 0 0\n 16 54 1 1 0 0 0\n 55 35 1 0 0 0 0\n 28 56 1 6 0 0 0\n 29 57 1 6 0 0 0\n 31 58 1 1 0 0 0\n 1 59 1 1 0 0 0\n 49 60 1 0 0 0 0\n 60 42 1 0 0 0 0\n 12 61 1 1 0 0 0\n 43 62 1 6 0 0 0\n 63 45 1 0 0 0 0\n 30 64 1 1 0 0 0\n 33 65 1 1 0 0 0\n 32 66 1 1 0 0 0\n 67 55 1 0 0 0 0\n 63 67 1 0 0 0 0\n 36 68 1 6 0 0 0\n 69 66 1 0 0 0 0\n 70 64 1 0 0 0 0\n 71 65 1 0 0 0 0\n 67 72 1 6 0 0 0\n 6 73 1 6 0 0 0\n 37 74 1 6 0 0 0\n 21 75 1 6 0 0 0\n 22 76 1 1 0 0 0\n 19 77 1 6 0 0 0\n 5 78 1 6 0 0 0\n 17 79 1 6 0 0 0\n 7 80 1 6 0 0 0\n 9 81 1 6 0 0 0\n 13 82 1 6 0 0 0\nM END", "smiles": "C[C@H]1CC[C@]2([C@@H](C)[C@@]3([H])[C@]([H])(C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@H](CC[C@]6(C)[C@@]5([H])CC[C@@]43C)O[C@@]7([H])[C@@H]([C@H]([C@H]([C@@H](CO)O7)O[C@@]8([H])[C@@H]([C@H]([C@@H]([C@@H](CO)O8)O)O[C@@]9([H])[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@]%10([H])[C@@H]([C@H]([C@@H]([C@@H](CO)O%10)O)O)O)O)O)O2)NC1", "formula": "C50H83NO21", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ABSOLUTE", "defined_stereo": 31, "ez_centers": 0, "molecular_weight": "1034.1901", "optical_activity": "UNSPECIFIED", "references": [ "d664d42c-356c-48bc-9f17-fef1133782d0", "ffcc6f1b-315a-4075-8cf5-055203671f1c" ], "stereo_centers": 31 }, "unii": "31U6547O08" } ] }