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(E,E)-piperoyl-CoA

PropertiesImage
MNX_IDMNXM4193 Image of MNXM4193
referencechebi:57325
formulaC33H40N7O19P3S
global charge-4
mol weight963.702
InChIKeyGEVZCNXLEOONCV-TZKXQVKESA-J
InChIInChI=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
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/C=C/C1=CC2=C(C=C1)OCO2
MNX internals
InChI (mnx)InChI=1/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)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 Image of MNXM4193
SMILES (mnx)[CH3:1][C:33]([CH3:2])([CH2:15][O:56][P:62]([OH:51])(=[O:52])[O:59][P:61]([OH:49])(=[O:50])[O:55][CH2:14][C@@H:22]1[C@@H:27]([O:58][P:60]([OH:46])([OH:47])=[O:48])[C@@H:26]([OH:43])[C@H:32]([N:40]2[CH:17]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:16][N:38]=[C:30]32)[O:57]1)[C@H:28]([C:31](=[N:36][CH2:10][CH2:9][C:23](=[N:35][CH2:11][CH2:12][S:63][C:24](/[CH:6]=[CH:4]/[CH:3]=[CH:5]/[C:19]1=[CH:13][C:21]2=[C:20]([CH:8]=[CH:7]1)[O:53][CH2:18][O:54]2)=[O:42])[OH:41])[OH:45])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57325
chebi:57325
GEVZCNXLEOONCV-TZKXQVKESA-J 		(E,E)-piperoyl-CoA
(E,E)-piperonyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

kegg.compound:C02611
keggC:C02611
GEVZCNXLEOONCV-TZKXQVKESA-N 		(E,E)-Piperoyl-CoA

seed.compound:cpd01699
seedM:cpd01699
GEVZCNXLEOONCV-TZKXQVKESA-J 		(E,E)-Piperoyl-CoA
(E,E)-piperoyl-CoA
[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

CHEBI:15464
chebi:15464
GEVZCNXLEOONCV-TZKXQVKESA-N 		(E,E)-piperonyl-CoA
(E,E)-Piperoyl-CoA
(E,E)-piperoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050147
lipidmapsM:LMFA07050147
GEVZCNXLEOONCV-TZKXQVKESA-N 		(E,E)-piperonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 12:7
O2

metacyc.compound:EE-PIPEROYL-COA
metacycM:EE-PIPEROYL-COA
GEVZCNXLEOONCV-TZKXQVKESA-J 		(E,E)-piperoyl-CoA
[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

chebi:10958
chebi:18632
chebi:281
keggC:M_C02611
seedM:M_cpd01699 		secondary/obsolete/fantasy identifier