(3S)-citryl-CoA

Chemical Formula:

C₂₇H₃₆N₇O₂₂P₃S

Molecular Weight:

935.596 Daltons

Monoisotopic Mass:

941.1316462908 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(C(=O)[O-])(O)CC([O-])=O)=O)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-]

InChI:

1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27?/m1/s1

InChIKey:

IHVFHZGGMJDGGZ-OKWOQZSLSA-H

Synonyms

citryl-CoA

Databases

MetaCyc: 3S-CITRYL-COA

ChEBI: 15459 57321

PubChem (CID): 49859699 145712503

KEGG: C00566

Seed: cpd00442

MetaNetX: MNXM1509