2-carboxymethyl-3-hydroxyphenylpropanoyl-CoA

Chemical Formula:

C₃₂H₄₁N₇O₂₀P₃S

Molecular Weight:

968.692 Daltons

Monoisotopic Mass:

973.1731171749999 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(C(CC([O-])=O)C(O)C1(=CC=CC=C1))=O)COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]

InChI:

1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18?,19-,23-,24-,25-,26+,30-/m1/s1

InChIKey:

DVSQFPLMOLPRDU-ACXVELPGSA-I

Synonyms

(hydroxymethylphenyl)succinyl-CoA
2-carboxymethyl-3-hydroxyphenylpropionyl-CoA

Databases

MetaCyc: CARBOXYMETHYL-HYDROXYPHENYLPROPCOA

PubChem (CID): 122706521

ChEBI: 28202

HMDB: HMDB12145

KEGG: C09819

MetaNetX: MNXM5460