taurolithocholate sulfate

Chemical Formula:

C₂₆H₄₃NO₈S₂

Molecular Weight:

561.748 Daltons

Monoisotopic Mass:

563.2586588065 Daltons

SMILES:

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

InChI:

1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

InChIKey:

HSNPMXROZIQAQD-GBURMNQMSA-L

Synonyms

3α-sulfatolithocholyltaurine
taurolithocholic acid 3-sulfate

Databases

MetaCyc: TAUROLITHOCHOLATE-SULFATE

RefMet: Taurolithocholat Taurolithocholate sulfate

MetaboLights: MTBLC58301

HMDB: HMDB02580

ChEBI: 58301

PubChem (CID): 25200609

KEGG: C03642

Seed: cpd02286

MetaNetX: MNXM1950