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Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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3-hydroxy-3-phenylpropionyl-CoA

MNXM101834 is deprecated and here replaced by MNXM1363451
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1363451
reference	chebi:71290
formula	C₃₀H₄₄N₇O₁₈P₃S
global charge	0
mol weight	915.702
InChIKey	AAZZVFONLHYNDZ-NVQRUNIKSA-N
InChI	InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1
SMILES	CC(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)CC(O)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1
SMILES (mnx)	[CH3:1][C:30]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:53]1)[C@H:25]([C:28](=[N:33][CH2:9][CH2:8][C:20](=[N:32][CH2:10][CH2:11][S:59][C:21]([CH2:12][CH:18]([C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[OH:38])=[O:40])[OH:39])[OH:43])[OH:42]

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
Identifier	Description
CHEBI:71290 chebi:71290 AAZZVFONLHYNDZ-NVQRUNIKSA-N	3-hydroxy-3-phenylpropionyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 3-hydroxy-3-phenylpropanoyl-CoA 3-hydroxy-3-phenylpropanoyl-coenzyme A 3-hydroxy-3-phenylpropionyl-coenzyme A beta-hydroxyphenylpropanoyl-CoA beta-hydroxyphenylpropanoyl-coenzyme A beta-hydroxyphenylpropionyl-CoA beta-hydroxyphenylpropionyl-coenzyme A
CHEBI:71294 chebi:71294 AAZZVFONLHYNDZ-NVQRUNIKSA-J	3-hydroxy-3-phenylpropionyl-CoA(4-) 3-hydroxy-3-phenylpropanoyl-CoA(4-) 3-hydroxy-3-phenylpropanoyl-coenzyme A(4-) 3-hydroxy-3-phenylpropionyl-coenzyme A(4-) 5'-O-{[({[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphinato)oxy]phosphinato}-3'-O-phosphonatoadenosine beta-hydroxyphenylpropanoyl-CoA(4-) beta-hydroxyphenylpropanoyl-coenzyme A(4-) beta-hydroxyphenylpropionyl-CoA(4-) beta-hydroxyphenylpropionyl-coenzyme A(4-)
hmdb:HMDB0304130 AAZZVFONLHYNDZ-NVQRUNIKSA-J	3-hydroxy-3-phenylpropionyl-CoA (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate (R)-3-Hydroxy-3-phenylpropionyl CoA (S)-3-Hydroxy-3-phenylpropionyl CoA 3-Hydroxy-3-phenylpropanoyl-CoA(4-) 3-Hydroxy-3-phenylpropanoyl-coenzyme A(4-) 3-Hydroxy-3-phenylpropionyl CoA 3-Hydroxy-3-phenylpropionyl-coenzyme A 3-Hydroxy-3-phenylpropionyl-coenzyme A(4-) b-Hydroxyphenylpropanoyl-CoA(4-) b-Hydroxyphenylpropanoyl-coenzyme A(4-) b-Hydroxyphenylpropionyl-CoA(4-) b-Hydroxyphenylpropionyl-coenzyme A(4-) beta-Hydroxyphenylpropanoyl-CoA(4-) beta-Hydroxyphenylpropanoyl-coenzyme A(4-) beta-Hydroxyphenylpropionyl-CoA(4-) beta-Hydroxyphenylpropionyl-coenzyme A(4-) beta-hydroxyphenylpropanoyl-CoA(4-) beta-hydroxyphenylpropanoyl-coenzyme A(4-) beta-hydroxyphenylpropionyl-CoA(4-) beta-hydroxyphenylpropionyl-coenzyme A(4-)