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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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C1=CC=C(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)[CH3:1][C:30]([CH3:2])([CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:19]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:37]2[CH:15]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:14][N:35]=[C:27]32)[O:54]1)[C@H:25]([C:28](=[N:33][CH2:8][CH2:7][C:20](=[N:32][CH2:9][CH2:10][S:60][C:21](/[CH:6]=[CH:4]/[C:16]1=[CH:11][C:18]([OH:39])=[C:17]([OH:38])[CH:5]=[CH:3]1)=[O:41])[OH:40])[OH:44])[OH:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)60
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