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CHEBI:222814 - Atrotosterone C

ChEBI IDCHEBI:222814
ChEBI NameAtrotosterone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O8
Net Charge0
Average Mass508.652
Monoisotopic Mass508.30362
SMILESC=C(C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)(C)O
InChIInChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27?,28+/m0/s1
InChIKeyNDWGRONXKHTPNQ-GYSGJQDKSA-N
Species of MetaboliteComponentSourceComments
Tapinella atrotomentosa (ncbitaxon:72122) - DOI (10.1016/s0040-4020(97)10373-8)
ChEBI Ontology
Outgoing Relation(s)
Atrotosterone C (CHEBI:222814) is a steroid (CHEBI:35341)
IUPAC Name 
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
78442668ChemSpider