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CHEBI:186108 - 3,17-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid

ChEBI IDCHEBI:186108
ChEBI Name3,17-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H26O6
Net Charge0
Average Mass350.411
Monoisotopic Mass350.17294
SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CCC(=O)[C@H]2CCC(=O)/C(C)=C\C=C(\O)C(=O)O
InChIInChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,17-,19-/m0/s1
InChIKeyVFZJOUAHKAQPBP-VQFZKUMASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,17-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid (CHEBI:186108) is a oxo carboxylic acid (CHEBI:25754)
IUPAC Name 
(2E,4Z)-8-[(1S,3aS,4S,7aS)-1-hydroxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic acid
Manual XrefsDatabases
113385444ChemSpider
LMST02020117LIPID MAPS