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CHEBI:226988 - 7_-hydroxycholesterol-1_-carboxylic acid

ChEBI IDCHEBI:226988
ChEBI Name7_-hydroxycholesterol-1_-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)C[C@@H](C(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(11-12-27(20,21)4)28(5)18(14-24(25)30)13-19(29)15-23(28)26(31)32/h14,16-17,19-25,29-30H,6-13,15H2,1-5H3,(H,31,32)/t17-,19-,20?,21+,22+,23+,24+,25+,27-,28+/m1/s1
InChIKeyQKUUBBQTLMCVGF-YUYJMFPXSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (24620785)
ChEBI Ontology
Outgoing Relation(s)
7_-hydroxycholesterol-1_-carboxylic acid (CHEBI:226988) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(1R,3S,7R,8S,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carboxylic acid
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