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CHEBI:231180 - 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate)

ChEBI IDCHEBI:231180
ChEBI Name5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H54O7
Net Charge0
Average Mass562.788
Monoisotopic Mass562.38695
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(=O)CCC(=O)O)C[C@]12O
InChIInChI=1S/C33H54O7/c1-20(2)8-7-9-21(3)25-10-11-26-24-18-28(39-22(4)34)33(38)19-23(40-30(37)13-12-29(35)36)14-17-32(33,6)27(24)15-16-31(25,26)5/h20-21,23-28,38H,7-19H2,1-6H3,(H,35,36)/t21-,23+,24+,25-,26+,27+,28-,31-,32-,33+/m1/s1
InChIKeyBRZHTUISXPQTLF-QYEGGRDRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate) (CHEBI:231180) is a cholestanoid (CHEBI:50401)
IUPAC Name 
4-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
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2299284ChemSpider