(E,E)-piperoyl-CoA

Chemical Formula:

C₃₃H₄₀N₇O₁₉P₃S

Molecular Weight:

963.696 Daltons

Monoisotopic Mass:

967.1625524887 Daltons

SMILES:

CC(COP(OP(OCC3(OC(N2(C1(=C(C(=NC=N1)N)N=C2)))C(C(OP([O-])([O-])=O)3)O))([O-])=O)([O-])=O)(C(C(NCCC(NCCSC(C=CC=CC5(C=C4(C(OCO4)=CC=5)))=O)=O)=O)O)C

InChI:

1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28?,32-/m1/s1

InChIKey:

GEVZCNXLEOONCV-UDNGRNIISA-J

Synonyms

[5-[(6-amino-9H-purin-9-yl)]-2-[[[[3-[2-[2-(5-benzo[1,3]dioxol- 5-ylpenta-2,4-dienoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-3- hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphinoyl]oxy-hydroxy- phosphinoyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] oxyphosphonic acid

Databases

MetaCyc: EE-PIPEROYL-COA

ChEBI: 15464 57325

PubChem (CID): 25246294 45266559

KEGG: C02611

Seed: cpd01699

MetaNetX: MNXM4193