CHEBI:168800 - Polyporusterone B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Polyporusterone B
ChEBI ID CHEBI:168800
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O6
Net Charge 0
Average Mass 476.654
Monoisotopic Mass 476.31379
InChI InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey OQDKHYZVFZGSRC-DWJOQFFMSA-N
SMILES O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)CC(C(C)C)=C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Metabolite of Species Details
Polyporus umbellatus (NCBI:txid158314) See: PubMed
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Polyporusterone B (CHEBI:168800) is a steroid (CHEBI:35341)
IUPAC Names
(2S,3R,5R,9R,10R,13R,14S)-17-[(3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xrefs Databases
23316673 ChemSpider
78436849 ChemSpider
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