CHEBI:195266 - Sodium taurochenodeoxycholate

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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 Sodium taurochenodeoxycholate
ChEBI ID CHEBI:195266
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H44NO6S.Na
Net Charge 0
Average Mass 521.690
Monoisotopic Mass 521.27870
InChI InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
InChIKey IYPNVUSIMGAJFC-HLEJRKHJSA-M
SMILES S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]
ChEBI Ontology
Outgoing Sodium taurochenodeoxycholate (CHEBI:195266) is a cholanoid (CHEBI:36078)
IUPAC Name
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate
Manual Xref Database
19956123 ChemSpider
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