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(E)-caffeoyl-CoA

PropertiesImage
MNX_IDMNXM1369521 Image of MNXM1369521
referencechebi:87136
formulaC30H38N7O19P3S
global charge-4
mol weight925.653
InChIKeyQHRGJMIMHCLHRG-ZSELIEHESA-J
InChIInChI=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
SMILESCC(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
MNX internals
InChI (mnx)InChI=1/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)/b6-4+/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM1369521
SMILES (mnx)[C@@H:1]1([O:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@H:4]([NH:32][CH2:25][N:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50](=[O:49])/[O:51]=[O:52]\[O:53]2=[O:54][O:56]=[PH:58]([PH2:59])[PH:57]([SH:60])=[O:55]2)=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([NH:33][N:36]([NH2:34])([NH2:35])=[NH:37])[C@@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)65
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87136
chebi:87136
QHRGJMIMHCLHRG-ZSELIEHESA-J 		(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
QHRGJMIMHCLHRG-ZSELIEHESA-J 		(E)-caffeoyl-CoA
3,4-dihydroxyacryloyl-CoA
trans-caffeoyl-CoA

kegg.compound:C00323
keggC:C00323
QHRGJMIMHCLHRG-ZSELIEHESA-N 		Caffeoyl-CoA
(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl-CoA

seed.compound:cpd00270
seedM:cpd00270
QHRGJMIMHCLHRG-ZSELIEHESA-J 		Caffeoyl-CoA
3,4-dihydroxyacryloyl-CoA
caffcoa
caffeoyl-CoA
trans-caffeoyl-CoA

CHEBI:87449
chebi:87449
QHRGJMIMHCLHRG-ZSELIEHESA-N 		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

keggC:M_C00323
seedM:M_cpd00270 		secondary/obsolete/fantasy identifier