glycochenodeoxycholate 7-sulfate

Chemical Formula:

C₂₆H₄₁NO₈S

Molecular Weight:

527.672 Daltons

Monoisotopic Mass:

529.2709380522999 Daltons

SMILES:

CC(CCC(=O)NCC([O-])=O)[CH]2(CC[CH]3([CH]4(C(OS(=O)(=O)[O-])C[CH]1(CC(O)CCC(C)1[CH](CCC(C)23)4))))

InChI:

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(28)12-16(25)13-21(24)35-36(32,33)34/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

InChIKey:

GLYPHOJMMLQNJQ-GYPHWSFCSA-L

Databases

MetaCyc: GLYCOCHENODEOXYCHOLATE-7-SULFATE

HMDB: HMDB02496

ChEBI: 58877

PubChem (CID): 25245393

KEGG: C15559

Seed: cpd11227

MetaNetX: MNXM4600