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(E)-2-benzylidenesuccinyl-CoA

MNXM4923 is deprecated and here replaced by MNXM1371827
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371827 Image of MNXM1371827
referencechebi:58519
formulaC32H39N7O19P3S
global charge-5
mol weight950.683
InChIKeyCIZCKPNGZPENDV-RUCZCKOISA-I
InChIInChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/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/C1=CC=CC=C1)CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1 Image of MNXM1371827
SMILES (mnx)[CH3:1][C:32]([CH3:2])([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:25]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:24]([OH:43])[C@H:30]([N:39]2[CH:17]=[N:38][C:23]3=[C:27]([NH2:33])[N:36]=[CH:16][N:37]=[C:28]32)[O:56]1)[C@H:26]([C:29](=[N:35][CH2:9][CH2:8][C:21](=[N:34][CH2:10][CH2:11][S:62][C:31](/[C:19](=[CH:12]/[C:18]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[CH2:13][C:22](=[O:41])[OH:42])=[O:46])[OH:40])[OH:45])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58519
chebi:58519
CIZCKPNGZPENDV-RUCZCKOISA-I 		(E)-2-benzylidenesuccinyl-CoA
(E)-2-benzylidenesuccinyl-CoA(5-)

CHEBI:27639
chebi:27639
CIZCKPNGZPENDV-RUCZCKOISA-N 		(E)-2-benzylidenesuccinyl-CoA
(E)-2-Benzylidenesuccinyl-CoA
(E)-2-benzylidenesuccinyl-coenzyme A
(trans)-2-benzylidenesuccinyl-CoA
(trans)-2-benzylidenesuccinyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
E-Phenylitaconyl-CoA

vmhM:phitcoa
vmhmetabolite:phitcoa
CIZCKPNGZPENDV-RUCZCKOISA-N 		E-Phenylitaconyl-CoA

seed.compound:cpd06710
seedM:cpd06710
CIZCKPNGZPENDV-RUCZCKOISA-I 		E-Phenylitaconyl-CoA
(E)-2-Benzylidenesuccinyl-CoA
(E)-2-benzylidenesuccinyl-CoA
E-phenylitaconyl-CoA

kegg.compound:C09818
keggC:C09818
CIZCKPNGZPENDV-RUCZCKOISA-N 		E-Phenylitaconyl-CoA
(E)-2-Benzylidenesuccinyl-CoA
(E)-Benzylidenesuccinyl-CoA

chebi:10948
chebi:21124
chebi:4731
keggC:M_C09818
seedM:M_cpd06710
vmhM:M_phitcoa 		secondary/obsolete/fantasy identifier