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CHEBI:197054 - Pregna-1,4-diene-3,11-dione, 17,20,21-trihydroxy-6-methyl-, (6a,20S)-

ChEBI IDCHEBI:197054
ChEBI NamePregna-1,4-diene-3,11-dione, 17,20,21-trihydroxy-6-methyl-, (6a,20S)-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILES[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,18-19,23,26-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,18-,19+,20-,21-,22-/m0/s1
InChIKeyBGNNNDQIXPRQCW-WRFXYUEQSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Pregna-1,4-diene-3,11-dione, 17,20,21-trihydroxy-6-methyl-, (6a,20S)- (CHEBI:197054) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(6S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-6,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione