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cis-3,4-dehydroadipyl-CoA

PropertiesImage
MNX_IDMNXM2649 Image of MNXM2649
referencechebi:58786
formulaC27H37N7O19P3S
global charge-5
mol weight888.612
InChIKeyVYSXESTVCZRDBA-LNGKRSAJSA-I
InChIInChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/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\CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1 Image of MNXM2649
SMILES (mnx)[CH3:1][C:27]([CH3:2])([CH2:12][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:11][C@@H:15]1[C@@H:21]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:20]([OH:39])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:51]1)[C@H:22]([C:25](=[N:30][CH2:8][CH2:7][C:16](=[N:29][CH2:9][CH2:10][S:57][C:18]([CH2:6]/[CH:4]=[CH:3]\[CH2:5][C:17](=[O:36])[OH:37])=[O:38])[OH:35])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58786
chebi:58786
VYSXESTVCZRDBA-LNGKRSAJSA-I 		cis-3,4-dehydroadipyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
cis-3,4-didehydroadipoyl-CoA(5-)

kegg.compound:C19682
keggC:C19682
VYSXESTVCZRDBA-LNGKRSAJSA-N 		3,4-Didehydroadipyl-CoA
cis-3,4-Dehydroadipyl-CoA

seed.compound:cpd20930
seedM:cpd20930
VYSXESTVCZRDBA-LNGKRSAJSA-I 		3,4-Didehydroadipyl-CoA
cis-3,4-Dehydroadipyl-CoA
cis-3,4-dehydroadipyl-CoA

metacyc.compound:CIS-34-DEHYDROADIPYL-COA
metacycM:CIS-34-DEHYDROADIPYL-COA
VYSXESTVCZRDBA-LNGKRSAJSA-I 		cis-3,4-dehydroadipyl-CoA

lipidmaps:LMFA07050298
lipidmapsM:LMFA07050298
VYSXESTVCZRDBA-LNGKRSAJSA-N 		cis-3,4-didehydroadipoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 6:2
O2
cis-3,4-dehydroadipyl-CoA

CHEBI:49179
chebi:49179
VYSXESTVCZRDBA-LNGKRSAJSA-N 		cis-3,4-didehydroadipoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
cis-3,4-dehydroadipyl-CoA

keggC:M_C19682
seedM:M_cpd20930 		secondary/obsolete/fantasy identifier