Np mrd loader

Showing NP-Card for 1,4-dihydroxy-2-naphthoyl-CoA (NP0334299)

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Record Information
Version2.0
Created at2024-09-09 23:03:25 UTC
Updated at2024-09-09 23:03:26 UTC
NP-MRD IDNP0334299
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-dihydroxy-2-naphthoyl-CoA
Description1,4-Dihydroxy-2-naphthoyl-coa, also known as dhna-coa, is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. 1,4-Dihydroxy-2-naphthoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 1,4-Dihydroxy-2-naphthoyl-coa can be found in a number of food items such as orange mint, winged bean, hard wheat, and white mustard, which makes 1,4-dihydroxy-2-naphthoyl-coa a potential biomarker for the consumption of these food products. 1,4-Dihydroxy-2-naphthoyl-coa may be a unique E.Coli metabolite.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)


  Mrv0541 10231213222D          

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M  END
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3D MOL for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)

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3D SDF for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)

  Mrv0541 10231213222D          

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 25 65  1  1  0  0  0
 26 66  1  6  0  0  0
 30 67  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=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)/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
PYTINLGPKDJURZ-HSJNEKGZSA-N

> <FORMULA>
C32H42N7O19P3S

> <MOLECULAR_WEIGHT>
953.698

> <EXACT_MASS>
953.146902423

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
86.05416429634171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-1.2015036773392151

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.885155566851922

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207236406692164

> <JCHEM_PKA_STRONGEST_BASIC>
4.791091916938753

> <JCHEM_POLAR_SURFACE_AREA>
411.07000000000005

> <JCHEM_REFRACTIVITY>
214.33390000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)
Download
PDB for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)
HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   62  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    8   21                                                       
CONECT    8    7   35                                                       
CONECT    9   10   34                                                       
CONECT   10    9   62                                                       
CONECT   11   18   19                                                       
CONECT   12   20   54                                                       
CONECT   13   32   55                                                       
CONECT   14   36   37                                                       
CONECT   15   38   39                                                       
CONECT   16    5   17   19                                                  
CONECT   17    6   16   23                                                  
CONECT   18   11   23   31                                                  
CONECT   19   11   16   40                                                  
CONECT   20   12   25   56   63                                             
CONECT   21    7   34   41                                                  
CONECT   22   27   28   38                                                  
CONECT   23   17   18   42                                                  
CONECT   24   25   30   43   64                                             
CONECT   25   20   24   57   65                                             
CONECT   26   29   32   44   66                                             
CONECT   27   22   33   36                                                  
CONECT   28   22   37   39                                                  
CONECT   29   26   35   45                                                  
CONECT   30   24   39   56   67                                             
CONECT   31   18   46   62                                                  
CONECT   32    1    2   13   26                                             
CONECT   33   27                                                            
CONECT   34    9   21                                                       
CONECT   35    8   29                                                       
CONECT   36   14   27                                                       
CONECT   37   14   28                                                       
CONECT   38   15   22                                                       
CONECT   39   15   28   30                                                  
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   29                                                            
CONECT   46   31                                                            
CONECT   47   59                                                            
CONECT   48   59                                                            
CONECT   49   59                                                            
CONECT   50   60                                                            
CONECT   51   60                                                            
CONECT   52   61                                                            
CONECT   53   61                                                            
CONECT   54   12   60                                                       
CONECT   55   13   61                                                       
CONECT   56   20   30                                                       
CONECT   57   25   59                                                       
CONECT   58   60   61                                                       
CONECT   59   47   48   49   57                                             
CONECT   60   50   51   54   58                                             
CONECT   61   52   53   55   58                                             
CONECT   62   10   31                                                       
CONECT   63   20                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   30                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

Download
3D PDB for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)
Download
SMILES for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
Download
INCHI for NP0334299 (1,4-dihydroxy-2-naphthoyl-CoA)
InChI=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)/t20-,24-,25-,26+,30-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
1,4-Dihydroxy-2-naphthoyl-coenzyme AChEBI
DHNA-CoAChEBI
Chemical FormulaC32H42N7O19P3S
Average Mass953.6980 Da
Monoisotopic Mass953.14690 Da
IUPAC Name(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
Traditional Name(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
CAS Registry NumberNot Available
SMILES
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
InChI Identifier
InChI=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)/t20-,24-,25-,26+,30-/m1/s1
InChI KeyPYTINLGPKDJURZ-HSJNEKGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentAcyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • 2-naphthalenecarboxylic acid or derivatives
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 1-naphthol
    • 

  • Salicylic acid or derivatives
    • 

  • 6-aminopurine
    • 

  • Pentose monosaccharide
    • 

  • Organic pyrophosphate
    • 

  • Monosaccharide phosphate
    • 

  • Naphthalene
    • 

  • Thiobenzoic acid or derivatives
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Hydroquinone
    • 

  • Monoalkyl phosphate
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Aminopyrimidine
    • 

  • Fatty amide
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Imidolactam
    • 

  • Organic phosphoric acid derivative
    • 

  • Benzenoid
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Vinylogous acid
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Thiocarboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Carbothioic s-ester
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Carboxylic acid derivative
    • 

  • Primary amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.55ALOGPS
logP-1.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area411.07 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity214.33 m³·mol⁻¹ChemAxon
Polarizability86.05 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030192  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15547  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID52668  
Good Scents IDNot Available
References
General ReferencesNot Available