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

ChEBI IDCHEBI:183157
ChEBI Namecholesta-5,7-dien-3beta-ol 3-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4S
Net Charge0
Average Mass464.712
Monoisotopic Mass464.29603
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](OS(=O)(=O)O)CC[C@@]21C
InChIInChI=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
InChIKeyNKPUIOFQRISSOL-DDPQNLDTSA-N
Species of MetaboliteComponentSourceComments
Trypanosoma brucei (ncbitaxon:5691) cell culture (BTO:0000214) MetaboLights (MTBLS2559)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
2338418ChemSpider
LMST03010067LIPID MAPS
Registry NumbersSources
CAS:10529-44-9ChemIDplus