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

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2-naphthoyl-CoA

MNXM6741 is deprecated and here replaced by MNXM739358
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM739358
reference	chebi:34300
formula	C₃₂H₄₂N₇O₁₇P₃S
global charge	0
mol weight	921.709
InChIKey	DPWZDDZXXDPFNM-YGFBVEKBSA-N
InChI	InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/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)C1=CC2=C(C=CC=C2)C=C1

MNX internals

InChI (mnx)	InChI=1/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1
SMILES (mnx)	[CH3:1][C:32]([CH3:2])([CH2:15][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:14][C@@H:21]1[C@@H:25]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:24]([OH:41])[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:54]1)[C@H:26]([C:29](=[N:35][CH2:10][CH2:9][C:22](=[N:34][CH2:11][CH2:12][S:60][C:31]([C:20]1=[CH:13][C:19]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:18]2[CH:7]=[CH:8]1)=[O:44])[OH:40])[OH:43])[OH:42]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:34300 chebi:34300 DPWZDDZXXDPFNM-YGFBVEKBSA-N	2-naphthoyl-CoA 2-Naphthoyl-CoA 2-naphthoyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
kegg.compound:C14120 keggC:C14120 vmhM:2npthcoa vmhmetabolite:2npthcoa DPWZDDZXXDPFNM-YGFBVEKBSA-N	2-Naphthoyl-CoA
seed.compound:cpd09823 seedM:cpd09823 DPWZDDZXXDPFNM-YGFBVEKBSA-J	2-Naphthoyl-CoA 2-naphthoayl-coenzyme A 2-naphthoyl-CoA
metacyc.compound:CPD-15896 metacycM:CPD-15896 DPWZDDZXXDPFNM-YGFBVEKBSA-J	2-naphthoyl-CoA 2-naphthoayl-coenzyme A
keggC:M_C14120 seedM:M_cpd09823 vmhM:M_2npthcoa	secondary/obsolete/fantasy identifier