CHEBI:145757 - deoxycholic acid 3-glucuronide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 deoxycholic acid 3-glucuronide
ChEBI ID CHEBI:145757
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C30H48O10
Net Charge 0
Average Mass 568.704
Monoisotopic Mass 568.32475
InChI InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKey NNEIBJNHWVDJBA-GYSLYLNXSA-N
SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C
ChEBI Ontology
Outgoing deoxycholic acid 3-glucuronide (CHEBI:145757) has functional parent deoxycholic acid (CHEBI:28834)
deoxycholic acid 3-glucuronide (CHEBI:145757) is a β-D-glucosiduronic acid (CHEBI:15341)
deoxycholic acid 3-glucuronide (CHEBI:145757) is a steroid glucosiduronic acid (CHEBI:26763)
Manual Xrefs Databases
HMDB0002596 HMDB accession
LMST05010046 LIPID MAPS instance accession
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