3'-dephospho-CoA

Chemical Formula:

C₂₁H₃₃N₇O₁₃P₂S

Molecular Weight:

685.538 Daltons

Monoisotopic Mass:

687.1488779571999 Daltons

SMILES:

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1(OC(C(O)C(O)1)N3(C=NC2(C(N)=NC=NC=23))))C(O)C(=O)NCCC(=O)NCCS

InChI:

1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1

InChIKey:

KDTSHFARGAKYJN-IBOSZNHHSA-L

Synonyms

3-dephospho-CoA
dephosphocoenzyme A

Databases

MetaCyc: DEPHOSPHO-COA

RefMet: 3'-dephosph 3'-dephospho cOa

BiGG: dpcoa

MetaboLights: MTBLC57328

HMDB: HMDB01373

ChEBI: 57328

PubChem (CID): 45266562

KEGG: C00882

CAS: 3633-59-8

Reactome: 196778

Seed: cpd00655

MetaNetX: MNXM481