CHEBI:183157 - cholesta-5,7-dien-3beta-ol 3-sulfate

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ChEBI Name cholesta-5,7-dien-3beta-ol 3-sulfate
ChEBI ID CHEBI:183157
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O4S
Net Charge 0
Average Mass 464.710
Monoisotopic Mass 464.29603
InChI InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
InChIKey NKPUIOFQRISSOL-DDPQNLDTSA-N
SMILES S(O[C@@H]1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)(O)(=O)=O
Metabolite of Species Details
Trypanosoma brucei (NCBI:txid5691) Found in cell culture (BTO:0000214). See: MetaboLights Study
ChEBI Ontology
Outgoing cholesta-5,7-dien-3beta-ol 3-sulfate (CHEBI:183157) is a cholestanoid (CHEBI:50401)
IUPAC Name
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual Xrefs Databases
2338418 ChemSpider
LMST03010067 LIPID MAPS
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Registry Number Type Source
10529-44-9 CAS Registry Number ChemIDplus