(3S)-citramalyl-CoA

Chemical Formula:

C₂₆H₃₇N₇O₂₀P₃S

Molecular Weight:

892.594 Daltons

Monoisotopic Mass:

897.1418170466 Daltons

SMILES:

CC(C(O)C(=O)NCCC(NCCSC(=O)CC(C)(O)C([O-])=O)=O)(C)COP(OP(OCC3(OC(N1(C2(=C(N=C1)C(N)=NC=N2)))C(C(OP(=O)([O-])[O-])3)O))([O-])=O)([O-])=O

InChI:

1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13?,17?,18?,19?,23?,26-/m0/s1

InChIKey:

XYGOWHUIVNMEIA-NUPFMHROSA-I

Synonyms

L-citramalyl-CoA
(3S)-3-Carboxy-3-hydroxybutanoyl-CoA

Databases

MetaCyc: CPD-627

PubChem (CID): 90658338 45266719

MetaboLights: MTBLC58668

HMDB: HMDB06345

ChEBI: 58668 36882

KEGG: C01011

Seed: cpd00743

MetaNetX: MNXM1251

NIKKAJI: J2.731.084B

PDB-CCD: CQM

PupChem (SID): 4256