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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:05:21 UTC

Update Date

2021-09-26 23:10:15 UTC

HMDB ID

HMDB0255449

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naphthionic acid

Description

naphthionic acid, also known as naphthionsaeure or piria's acid, belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Naphthionic acid is an organic compound with the formula C10H6(SO3H)(NH2). naphthionic acid is a moderately basic compound (based on its pKa). It is one of several aminonaphthalenesulfonic acids, derivatives of naphthalene containing both amine and sulfonic acid functional groups. It is used in the synthesis of azo dyes such as Rocceline (a. k. a. Solid Red A), during which the amino group of the acid (in the form of a salt) is diazotated and then coupled with, in the case mentioned, β-naphthol. It is prepared by treating 1-aminonaphthalene with sulfuric acid. It is a white solid, although commercial samples can appear gray. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naphthionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naphthionic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004241523582D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255449

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)

> <INCHI_KEY>
NRZRRZAVMCAKEP-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.25

> <EXACT_MASS>
223.030314328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.322636071920776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-aminonaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
1.0918193126722102

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.715652018508038

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8089075139841855

> <JCHEM_PKA_STRONGEST_BASIC>
2.6828975733864904

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.83110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthionic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Naphthylamine-4-sulfonic acid	ChEBI
4-Amino-1-naphthalene sulfonic acid	ChEBI
4-Aminonaphthalin-1-sulfonsaeure	ChEBI
alpha-Naphthylamine-4-sulfonic acid	ChEBI
alpha-Naphthylamine-p-sulfonic acid	ChEBI
Naphthionsaeure	ChEBI
Piria's acid	ChEBI
Piria-saeure	ChEBI
1-Naphthylamine-4-sulfonate	Generator
1-Naphthylamine-4-sulphonate	Generator
1-Naphthylamine-4-sulphonic acid	Generator
4-Amino-1-naphthalene sulfonate	Generator
4-Amino-1-naphthalene sulphonate	Generator
4-Amino-1-naphthalene sulphonic acid	Generator
4-Aminonaphthalin-1-sulphonsaeure	Generator
a-Naphthylamine-4-sulfonate	Generator
a-Naphthylamine-4-sulfonic acid	Generator
a-Naphthylamine-4-sulphonate	Generator
a-Naphthylamine-4-sulphonic acid	Generator
alpha-Naphthylamine-4-sulfonate	Generator
alpha-Naphthylamine-4-sulphonate	Generator
alpha-Naphthylamine-4-sulphonic acid	Generator
Α-naphthylamine-4-sulfonate	Generator
Α-naphthylamine-4-sulfonic acid	Generator
Α-naphthylamine-4-sulphonate	Generator
Α-naphthylamine-4-sulphonic acid	Generator
a-Naphthylamine-p-sulfonate	Generator
a-Naphthylamine-p-sulfonic acid	Generator
a-Naphthylamine-p-sulphonate	Generator
a-Naphthylamine-p-sulphonic acid	Generator
alpha-Naphthylamine-p-sulfonate	Generator
alpha-Naphthylamine-p-sulphonate	Generator
alpha-Naphthylamine-p-sulphonic acid	Generator
Α-naphthylamine-p-sulfonate	Generator
Α-naphthylamine-p-sulfonic acid	Generator
Α-naphthylamine-p-sulphonate	Generator
Α-naphthylamine-p-sulphonic acid	Generator
Naphthionate	Generator
4-Amino-1-naphthalenesulfonic acid	MeSH
4-Aminonaphthalene-1-sulfonic acid	MeSH
4-Aminonaphthalenesulfonic acid	MeSH
Naphthionic acid, cobalt salt	MeSH
Naphthionic acid, copper (2+) salt (2:1)	MeSH
Naphthionic acid, magnesium (2:1) salt	MeSH
Naphthionic acid, monosodium salt	MeSH

Chemical Formula

C₁₀H₉NO₃S

Average Molecular Weight

223.25

Monoisotopic Molecular Weight

223.030314328

IUPAC Name

4-aminonaphthalene-1-sulfonic acid

Traditional Name

naphthionic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)

InChI Key

NRZRRZAVMCAKEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

aminonaphthalenesulfonic acid (CHEBI:38219 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	1.09	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.83 m³·mol⁻¹	ChemAxon
Polarizability	21.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	171.778	30932474
DeepCCS	[M+Na]+	146.756	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.0	32859911
AllCCS	[M+NH4]+	154.3	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	141.1	32859911
AllCCS	[M+Na-2H]-	141.3	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Naphthionic acid	NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O	3851.7	Standard polar	33892256
Naphthionic acid	NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O	1882.5	Standard non polar	33892256
Naphthionic acid	NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O	2390.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Naphthionic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	2348.5	Semi standard non polar	33892256
Naphthionic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	2143.4	Standard non polar	33892256
Naphthionic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	3191.6	Standard polar	33892256
Naphthionic acid,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	2466.1	Semi standard non polar	33892256
Naphthionic acid,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	2263.1	Standard non polar	33892256
Naphthionic acid,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	2941.4	Standard polar	33892256
Naphthionic acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	2397.0	Semi standard non polar	33892256
Naphthionic acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	2274.8	Standard non polar	33892256
Naphthionic acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12	2728.1	Standard polar	33892256
Naphthionic acid,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C	2460.3	Semi standard non polar	33892256
Naphthionic acid,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C	2386.7	Standard non polar	33892256
Naphthionic acid,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C	2764.3	Standard polar	33892256
Naphthionic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	2351.4	Semi standard non polar	33892256
Naphthionic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	2437.3	Standard non polar	33892256
Naphthionic acid,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	2619.9	Standard polar	33892256
Naphthionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	2596.2	Semi standard non polar	33892256
Naphthionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	2392.2	Standard non polar	33892256
Naphthionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C2=CC=CC=C12	3192.7	Standard polar	33892256
Naphthionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	2694.2	Semi standard non polar	33892256
Naphthionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	2477.5	Standard non polar	33892256
Naphthionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C2=CC=CC=C12	3016.9	Standard polar	33892256
Naphthionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2884.1	Semi standard non polar	33892256
Naphthionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2759.3	Standard non polar	33892256
Naphthionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2866.2	Standard polar	33892256
Naphthionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2938.5	Semi standard non polar	33892256
Naphthionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2817.9	Standard non polar	33892256
Naphthionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2873.6	Standard polar	33892256
Naphthionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3070.3	Semi standard non polar	33892256
Naphthionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3152.7	Standard non polar	33892256
Naphthionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2823.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-2960000000-ae91fbc837c53f0ddd60	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naphthionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 10V, Positive-QTOF	splash10-00di-0190000000-18b85f312ba4ea6c5973	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 20V, Positive-QTOF	splash10-006x-0970000000-d5225381b9e8655401d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 40V, Positive-QTOF	splash10-014l-0900000000-142e14135329d4cf36da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 10V, Negative-QTOF	splash10-00di-1190000000-1d051124391778d33639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 20V, Negative-QTOF	splash10-00ec-4690000000-43e892aeb80a62ddd830	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Naphthionic acid 40V, Negative-QTOF	splash10-001i-9100000000-e6efb99137670079b3a6	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Naphthionic acid

METLIN ID

Not Available

PubChem Compound

6790

PDB ID

Not Available

ChEBI ID

38219

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Naphthionic acid (HMDB0255449)

MOL for HMDB0255449 (Naphthionic acid)

3D MOL for HMDB0255449 (Naphthionic acid)

3D SDF for HMDB0255449 (Naphthionic acid)

3D-SDF for HMDB0255449 (Naphthionic acid)

PDB for HMDB0255449 (Naphthionic acid)

3D PDB for HMDB0255449 (Naphthionic acid)

SMILES for HMDB0255449 (Naphthionic acid)

INCHI for HMDB0255449 (Naphthionic acid)

Structure for HMDB0255449 (Naphthionic acid)

3D Structure for HMDB0255449 (Naphthionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra