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CHEBI:234531 - glycoursodeoxycholate 3-sulfate(2−)

ChEBI IDCHEBI:234531
ChEBI Nameglycoursodeoxycholate 3-sulfate(2−)
Stars
ASCII Nameglycoursodeoxycholate 3-sulfate(2-)
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC26H41NO8S
Net Charge-2
Average Mass527.680
Monoisotopic Mass527.25639
SMILES[H][C@@]12C[C@H](OS(=O)(=O)[O-])CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyDKXXSIJHWWVNMO-XROMFQGDSA-L
ChEBI Ontology
Outgoing Relation(s)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) has functional parent glycoursodeoxycholate (CHEBI:132030)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) is a N-acylglycinate (CHEBI:57670)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) is a cholanic acid conjugate anion (CHEBI:131879)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) is a steroid sulfate oxoanion (CHEBI:59696)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) is conjugate base of N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (CHEBI:89129)
Incoming Relation(s)
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (CHEBI:89129) is conjugate acid of glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531)
Synonym  Source
G-UDCA 3-sulfate(2−)SUBMITTER
UniProt Name  Source
glycoursodeoxycholate 3-sulfateUniProt
Citations