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1,4-dihydroxy-2-naphthoyl-CoA

PropertiesImage
MNX_IDMNXM1091615 Image of MNXM1091615
referencechebi:58897
formulaC32H38N7O19P3S
global charge-4
mol weight949.675
InChIKeyPYTINLGPKDJURZ-HSJNEKGZSA-J
InChIInChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O
MNX internals
InChI (mnx)InChI=1/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1 Image of MNXM1091615
SMILES (mnx)[C@H:1]1([N:38]2[N:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@@H:4]([CH2:32][CH2:25][C:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:49](=[O:50])[O:51]2=[O:54]([PH2:61])[O:55]3=[O:56]([O:52]([SH:62])=[O:53]2)[P:60]=[P:59][O:58]=[O:57]3)=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([NH:33][N:36]([NH2:34])([NH2:35])=[NH:37])[C@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58897
chebi:58897
PYTINLGPKDJURZ-HSJNEKGZSA-J 		1,4-dihydroxy-2-naphthoyl-CoA
1,4-dihydroxy-2-naphthoyl-CoA tetraanion
1,4-dihydroxy-2-naphthoyl-CoA(4-)
1,4-dihydroxy-2-naphthoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}

bigg.metabolite:14dh2napcoa
biggM:14dh2napcoa
bigg.metabolite:dhncoa
biggM:dhncoa
kegg.compound:C15547
keggC:C15547
vmhM:dhnacoa
vmhM:dhnacoa
vmhmetabolite:dhnacoa
vmhmetabolite:dhnacoa
PYTINLGPKDJURZ-HSJNEKGZSA-J
PYTINLGPKDJURZ-HSJNEKGZSA-N 		1,4-Dihydroxy-2-naphthoyl-CoA

seed.compound:cpd11217
seedM:cpd11217
PYTINLGPKDJURZ-HSJNEKGZSA-J 		1,4-Dihydroxy-2-naphthoyl-CoA
1,4-dihydroxy-2-naphthoate-CoA
1,4-dihydroxy-2-naphthoyl-CoA
DHNA-CoA
hmdb:HMDB0304010
PYTINLGPKDJURZ-HSJNEKGZSA-N 		1,4-dihydroxy-2-naphthoyl-CoA
(2R)-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)-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
1,4-Dihydroxy-2-naphthoyl-coenzyme A
DHNA-CoA

CHEBI:52668
chebi:52668
PYTINLGPKDJURZ-HSJNEKGZSA-N 		1,4-dihydroxy-2-naphthoyl-CoA
1,4-Dihydroxy-2-naphthoyl-CoA
1,4-dihydroxy-2-naphthoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
DHNA-CoA

metacyc.compound:CPD-9925
metacycM:CPD-9925
PYTINLGPKDJURZ-HSJNEKGZSA-J 		1,4-dihydroxy-2-naphthoyl-CoA
1,4-dihydroxy-2-naphthoate-CoA
DHNA-CoA

bigg.metabolite:14dhncoa
biggM:14dhncoa 		1,4-dihydroxy-2-napthoyl-CoA

biggM:M_14dh2napcoa
biggM:M_14dhncoa
biggM:M_dhncoa
keggC:M_C15547
seedM:M_cpd11217
vmhM:M_dhnacoa 		secondary/obsolete/fantasy identifier