glycolithocholate 3-sulfate

Chemical Formula:

C₂₆H₄₁NO₇S

Molecular Weight:

511.672 Daltons

Monoisotopic Mass:

513.2760234302 Daltons

SMILES:

CC(CCC(=O)NCC(=O)[O-])[CH]1(CC[CH]2(C1(C)CC[CH]3([CH]2CC[CH]4(C(C)3CCC(OS(=O)(=O)[O-])C4))))

InChI:

1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

InChIKey:

FHXBAFXQVZOILS-OETIFKLTSA-L

Synonyms

sulfoglycolithocholate
sulfolithocholylglycine
N-(3'-sulfooxy-5β-cholan-24-oyl)glycine

Databases

MetaCyc: GLYCOLITHOCHOLATE-3-SULFATES

RefMet: Sulfolithocholylglycine

MetaboLights: MTBLC60007

HMDB: HMDB02639

ChEBI: 60007

PubChem (CID): 25203187 72222

KEGG: C11301

Seed: cpd08159

MetaNetX: MNXM4834