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CHEBI:186751 - 17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid

ChEBI IDCHEBI:186751
ChEBI Name17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H30O4
Net Charge0
Average Mass322.445
Monoisotopic Mass322.21441
SMILES[H][C@@]12CC[C@@H](CC(=O)O)[C@](C)(C(C)=O)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyUVMGMKYQPLCEGR-LUJOEAJASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid (CHEBI:186751) is a organic hydroxy compound (CHEBI:33822)
IUPAC Name 
2-[(3S,3aS,5aS,6S,7S,9aS,9bS)-6-acetyl-3-hydroxy-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
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LMST02020113LIPID MAPS
113385440ChemSpider