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caffeoyl-CoA

MNXM443 is deprecated and here replaced by MNXM1369520
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1369520 Image of MNXM1369520
referencechebi:15518
formulaC30H42N7O19P3S
global charge0
mol weight929.685
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
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=CC1=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 MNXM1369520
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)10
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:15518
chebi:15518
QHRGJMIMHCLHRG-FUEUKBNZSA-N 		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
QHRGJMIMHCLHRG-FUEUKBNZSA-J
QHRGJMIMHCLHRG-FUEUKBNZSA-N 		Caffeoyl-CoA

CHEBI:57372
chebi:57372
QHRGJMIMHCLHRG-FUEUKBNZSA-J 		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
QHRGJMIMHCLHRG-FUEUKBNZSA-N 		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
hmdb:HMDB0304281
QHRGJMIMHCLHRG-FUEUKBNZSA-J 		caffeoyl-CoA
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[3-(3,4-dioxidophenyl)prop-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidic acid
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[3-(3,4-dioxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[3-(3,4-dioxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidic acid
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-({2-[(2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxy}phosphonate
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [3-({2-[(2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxyphosphonate

chebi:13930
chebi:22983
chebi:3296
biggM:M_caffcoa
vmhM:M_caflcoa 		secondary/obsolete/fantasy identifier