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[hydroxy(phenyl)methyl]succinyl-CoA

MNXM5460 is deprecated and here replaced by MNXM734593
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM734593 Image of MNXM734593
referencechebi:28202
formulaC32H46N7O20P3S
global charge0
mol weight973.738
InChIKeyDVSQFPLMOLPRDU-ONDZYRKQSA-N
InChIInChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,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(CC(=O)O)C(O)C1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1 Image of MNXM734593
SMILES (mnx)[CH3:1][C:32]([CH3:2])([CH2:14][O:56][P:62]([OH:53])(=[O:54])[O:59][P:61]([OH:51])(=[O:52])[O:55][CH2:13][C@@H:19]1[C@@H:25]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:24]([OH:44])[C@H:30]([N:39]2[CH:16]=[N:38][C:22]3=[C:27]([NH2:33])[N:36]=[CH:15][N:37]=[C:28]32)[O:57]1)[C@H:26]([C:29](=[N:35][CH2:9][CH2:8][C:20](=[N:34][CH2:10][CH2:11][S:63][C:31]([CH:18]([CH2:12][C:21](=[O:41])[OH:42])[CH:23]([C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[OH:43])=[O:47])[OH:40])[OH:46])[OH:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:28202
chebi:28202
DVSQFPLMOLPRDU-ONDZYRKQSA-N 		[hydroxy(phenyl)methyl]succinyl-CoA
(Hydroxymethylphenyl)succinyl-CoA
2-(alpha-hydroxybenzyl)succinyl-CoA
2-(alpha-hydroxybenzyl)succinyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
[hydroxy(phenyl)methyl]succinyl-coenzyme A

envipath:...7ad6d796e0a0
envipathM:...7ad6d796e0a0
DVSQFPLMOLPRDU-UHFFFAOYSA-M 		(Hydroxymethylphenyl)succinyl-CoA
hmdb:HMDB0012145
DVSQFPLMOLPRDU-RECDSHRVSA-N 		2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA
2-Carboxymethyl-3-hydroxyphenylpropionyl-coenzyme A
3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-hydroxy-4-phenylbutanoic acid
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoate
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoate
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid
3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid

CHEBI:184474
chebi:184474
DVSQFPLMOLPRDU-RECDSHRVSA-N 		3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid
3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulanylcarbonyl]-4-hydroxy-4-phenylbutanoic acid

hmdb:HMDB12145
chebi:18835
chebi:285 		secondary/obsolete/fantasy identifier