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(E)-caffeoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM443

	#reac
in my sandbox	0
in MNXref (generic)	51
in models (compartimentalized)	9

formula

C₃₀H₃₈N₇O₁₉P₃S

charge

-4

mass

925.1178

reference

chebi:87136

InChIKey

QHRGJMIMHCLHRG-ZSELIEHESA-J

InChI

InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1

SMILES

CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)c(O)c1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87136 chebi:87136	(E)-caffeoyl-CoA (E)-3,4-dihydroxycinnamoyl-CoA(4-) (E)-3,4-dihydroxycinnamoyl-coenzyme A(4-) (E)-caffeoyl-CoA(4-) (E)-caffeoyl-coenzyme A(4-) trans-3,4-dihydroxycinnamoyl-CoA(4-) trans-3,4-dihydroxycinnamoyl-coenzyme A(4-) trans-caffeoyl-CoA(4-) trans-caffeoyl-coenzyme A(4-)
metacyc.compound:CAFFEOYL-COA metacycM:CAFFEOYL-COA	(E)-caffeoyl-CoA 3,4-dihydroxyacryloyl-CoA trans-caffeoyl-CoA
bigg.metabolite:caffcoa biggM:caffcoa sabiork.compound:2017 sabiorkM:2017	Caffeoyl-CoA
kegg.compound:C00323 keggC:C00323	Caffeoyl-CoA (2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl-CoA
seed.compound:cpd00270 seedM:cpd00270	Caffeoyl-CoA 3,4-dihydroxyacryloyl-CoA caffcoa caffeoyl-CoA trans-caffeoyl-CoA
CHEBI:57372 chebi:57372	caffeoyl-CoA(4-) 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
lipidmaps:LMFA07050293 lipidmapsM:LMFA07050293	caffeoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 3,4-dihydroxyacryloyl-CoA CoA 9:5 O2
CHEBI:15518 chebi:15518	caffeoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Caffeoyl-CoA
CHEBI:87449 chebi:87449	trans-caffeoyl-CoA (E)-3,4-dihydroxycinnamoyl-CoA (E)-3,4-dihydroxycinnamoyl-coenzyme A (E)-caffeoyl-CoA (E)-caffeoyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2E)-(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} trans-3,4-dihydroxycinnamoyl-CoA trans-3,4-dihydroxycinnamoyl-coenzyme A trans-caffeoyl-coenzyme A
chebi:13930 chebi:22983 chebi:3296 biggM:M_caffcoa keggC:M_C00323 seedM:M_cpd00270	secondary/obsolete/fantasy identifier