taurolithocholate

Chemical Formula:

C₂₆H₄₄NO₅S

Molecular Weight:

482.697 Daltons

Monoisotopic Mass:

483.3018442502 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)NCCS([O-])(=O)=O

InChI:

1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

InChIKey:

QBYUNVOYXHFVKC-GBURMNQMSA-M

Databases

MetaCyc: TAUROLITHOCHOLATE

RefMet: Taurolithocholic acid

MetaboLights: MTBLC17179

HMDB: HMDB00722

ChemSpider: 7827493

PubChem (CID): 9548567 439763

ChEBI: 17179

KEGG: C02592

CAS: 516-90-5

Reactome: 176565

Seed: cpd01694

MetaNetX: MNXM2868