β-alanyl-CoA
Chemical Formula:
C24H38N8O17P3S
Molecular Weight:
835.589 Daltons
Monoisotopic Mass:
839.1601471855 Daltons
SMILES:
CC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])[N+]
InChI:
1S/C24H41N8O17P3S/c1-12(25)23(37)53-7-6-27-14(33)4-5-28-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9,25H2,1-3H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t12?,13-,16-,17-,18+,22-/m1/s1
InChIKey:
Databases
MetaCyc:
BETA-ALANYL-COA
ChEBI:
15507
PubChem (CID):
90658776
KEGG:
C02335
Seed:
cpd01560
HMDB:
HMDB06805
MetaNetX:
MNXM3219