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(R)-2-benzylsuccinyl-CoA

PropertiesImage
MNX_IDMNXM733503 Image of MNXM733503
referencechebi:57253
formulaC32H41N7O19P3S
global charge-5
mol weight952.699
InChIKeyKIRGTNPWUTXDFF-PDQACDDGSA-I
InChIInChI=1S/C32H46N7O19P3S/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/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(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/t19-,20-,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@@H](CC(=O)[O-])CC1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C32H46N7O19P3S/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/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1 Image of MNXM733503
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@H:19]([CH2:12][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)6
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57253
chebi:57253
KIRGTNPWUTXDFF-PDQACDDGSA-I 		(R)-2-benzylsuccinyl-CoA
(R)-2-benzylsuccinyl-CoA(5-)
(R)-2-benzylsuccinyl-coenzyme A(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

CHEBI:10970
chebi:10970
KIRGTNPWUTXDFF-PDQACDDGSA-N 		(R)-2-benzylsuccinyl-CoA
(R)-2-Benzylsuccinyl-CoA
(R)-2-benzylsuccinyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:BENZYLSUCCINYL-COA
metacycM:BENZYLSUCCINYL-COA
KIRGTNPWUTXDFF-PDQACDDGSA-I 		(R)-benzylsuccinyl-CoA
(R)-2-benzylsuccinyl-CoA
benzylsuccinyl-CoA

kegg.compound:C09817
keggC:C09817
KIRGTNPWUTXDFF-PDQACDDGSA-N 		Benzylsuccinyl-CoA
(R)-2-Benzylsuccinyl-CoA

seed.compound:cpd06709
seedM:cpd06709
KIRGTNPWUTXDFF-PDQACDDGSA-I 		Benzylsuccinyl-CoA
(R)-2-Benzylsuccinyl-CoA
(R)-2-benzylsuccinyl-CoA
(R)-benzylsuccinyl-CoA
benzylsuccinyl-CoA

keggC:M_C09817
seedM:M_cpd06709 		secondary/obsolete/fantasy identifier