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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate)
ChEBI ID CHEBI:231180
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H54O7
Net Charge 0
Average Mass 562.788
Monoisotopic Mass 562.38695
InChI InChI=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
InChIKey BRZHTUISXPQTLF-QYEGGRDRSA-N
SMILES O[C@]12[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC3)C)C[C@H]1OC(=O)C)(CC[C@H](OC(=O)CCC(O)=O)C2)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xref Database
2299284 ChemSpider
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