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caffeoyl-CoA

PropertiesImageOccurences in reactions
MNX_IDMNXM1373983Image of MNXM1373983
#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 2
formulaC30H42N7O19P3S
charge0
mass929.675
referencechebi:15518
InChIKeyQHRGJMIMHCLHRG-FUEUKBNZSA-N
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)/t19-,23-,24-,25+,29-/m1/s1
SMILES[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:3][cH:5][c:17]([OH:38])[c:18]([OH:39])[cH:11]1)=[O:41])[OH:40])[OH:44])[OH:43]
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 Deprecated MNXref IDs graph
Similar chemical compounds in external resources
IdentifierDescription
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
bigg.metabolite:caffcoa
biggM:caffcoa
sabiork.compound:2017
sabiorkM:2017
vmhM:caflcoa
vmhmetabolite:caflcoa 		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:13930
chebi:22983
chebi:3296
biggM:M_caffcoa 		secondary/obsolete/fantasy identifier