CoB-CoM heterodisulfide

Chemical Formula:

C₁₃H₂₂NO₁₀PS₃

Molecular Weight:

479.471 Daltons

Monoisotopic Mass:

483.0456446408 Daltons

SMILES:

CC(C(NC(CCCCCCSSCCS(=O)(=O)[O-])=O)C(=O)[O-])OP([O-])(=O)[O-]

InChI:

1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1

InChIKey:

OBGQLHXSMIBYLN-PWSUYJOCSA-J

Synonyms

CoB-S-S-CoM
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide
Coenzyme M-HTP heterodisulfide
N-{7-[(2-sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine
CoM-S-S-CoB

Databases

MetaCyc: CPD-1282

ChEBI: 58411 18209

PubChem (CID): 25246009

KEGG: C04832

Seed: cpd02935

MetaNetX: MNXM1145

PupChem (SID): 7393

NIKKAJI: J977.616H