5-carboxy-2-methyl-3-oxopentanoyl-CoA

Chemical Formula:

C₂₈H₃₉N₇O₂₀P₃S

Molecular Weight:

918.632 Daltons

Monoisotopic Mass:

923.1574671108 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-])C(=O)CCC(=O)[O-]

InChI:

1S/C28H44N7O20P3S/c1-14(15(36)4-5-18(38)39)27(43)59-9-8-30-17(37)6-7-31-25(42)22(41)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-21(54-56(44,45)46)20(40)26(53-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,20-22,26,40-41H,4-11H2,1-3H3,(H,30,37)(H,31,42)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t14?,16-,20-,21-,22+,26-/m1/s1

InChIKey:

UWOOJOPCLUWMNB-UPARZHAISA-I

Databases

MetaCyc: CPD-21420

PubChem (CID): 134820301