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CHEBI:166730 - Glycocholenate sulfate

ChEBI IDCHEBI:166730
ChEBI NameGlycocholenate sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H41NO9S
Net Charge0
Average Mass543.679
Monoisotopic Mass543.25020
SMILES[H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)/C=C/C(=O)NCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/b7-4+/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKeyOTUHTIDAACSDJD-DHPKYIKISA-N
ChEBI Ontology
Outgoing Relation(s)
Glycocholenate sulfate (CHEBI:166730) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(E,4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoyl]amino]acetic acid