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3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA

MNXM2076 is deprecated and here replaced by MNXM1371391
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371391 Image of MNXM1371391
referencechebi:57339
formulaC32H45N7O19P3S
global charge-5
mol weight956.731
InChIKeyBVEJAKPMABGOEE-JQQGIELXSA-I
InChIInChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1
SMILESCC(C)=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-])CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1 Image of MNXM1371391
SMILES (mnx)[CH3:1][C:18]([CH3:2])=[CH:6][CH2:5][CH2:7]/[C:19]([CH2:12][C:22](=[O:41])[OH:42])=[CH:13]\[C:23](=[O:43])[S:62][CH2:11][CH2:10][N:34]=[C:21]([CH2:8][CH2:9][N:35]=[C:30]([C@@H:27]([C:32]([CH3:3])([CH3:4])[CH2:15][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:14][C@@H:20]1[C@@H:26]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:25]([OH:44])[C@H:31]([N:39]2[CH:17]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:16][N:37]=[C:29]32)[O:56]1)[OH:45])[OH:46])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57339
chebi:57339
BVEJAKPMABGOEE-JQQGIELXSA-I 		3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-)

kegg.compound:C01291
keggC:C01291
BVEJAKPMABGOEE-JQQGIELXSA-N 		3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA
Isohexenyl-glutaconyl-CoA

CHEBI:15480
chebi:15480
BVEJAKPMABGOEE-JQQGIELXSA-N 		3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
Isohexenyl-glutaconyl-CoA

lipidmaps:LMFA07050197
lipidmapsM:LMFA07050197
BVEJAKPMABGOEE-JQQGIELXSA-N 		3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
CoA 11:3
O2

vmhM:ihxnlgcoa
vmhmetabolite:ihxnlgcoa
BVEJAKPMABGOEE-JQQGIELXSA-N 		Isohexenyl-glutaconyl-CoA

seed.compound:cpd00948
seedM:cpd00948
BVEJAKPMABGOEE-JQQGIELXSA-I 		Isohexenyl-glutaconyl-CoA
3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA
3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
isohexenyl-glutaconyl-CoA

chebi:11728
chebi:11729
chebi:1432
chebi:19935
keggC:M_C01291
seedM:M_cpd00948
vmhM:M_ihxnlgcoa 		secondary/obsolete/fantasy identifier