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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:32 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240282

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pamoic acid

Description

Pamoic acid, also known as pamoate, belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Pamoic acid is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

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


  Mrv1652306071803282D          

 28 31  0  0  0  0            999 V2000
   -2.1267   -6.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -7.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -8.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -9.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -8.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -6.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -4.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 27  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0240282
     RDKit          3D
Pamoic acid
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.5508    2.7069   -2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4385   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.1629   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    0.2688   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.9121   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.7751   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -2.9723    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.3251    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.4404    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.2414    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.3599    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.7291    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.1585    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6861   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -1.6823   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.2426   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7523   -2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.2792   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.7405   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.7669   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.3026    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    2.2959    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.8580    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    2.4016    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4095    2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.8356    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.8343   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    1.6861   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    3.1430   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.5406   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -1.5023   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057   -3.6574    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -4.2381    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.6810    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.8235    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.5686    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.2020   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.6379   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    1.1287   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.6354    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    3.6401    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.8930    3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.0735    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.5859   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  2  0
 27 28  1  0
 27  3  1  0
 10  5  1  0
 26 13  1  0
 26 21  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END


  Mrv1652306071803282D          

 28 31  0  0  0  0            999 V2000
   -2.1267   -6.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -7.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -8.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -9.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -8.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -6.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -4.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -7.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 27  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240282

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O5/c24-12-15-9-13-5-1-3-7-16(13)18(21(15)25)11-19-17-8-4-2-6-14(17)10-20(22(19)26)23(27)28/h1-10,12,25-26H,11H2,(H,27,28)

> <INCHI_KEY>
VQGWKFPKDOOFGL-UHFFFAOYSA-N

> <FORMULA>
C23H16O5

> <MOLECULAR_WEIGHT>
372.376

> <EXACT_MASS>
372.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92385366772224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
6.1069479656666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4585287912777005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.682536695966712

> <JCHEM_PKA_STRONGEST_BASIC>
-6.022979741736102

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
106.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240282
     RDKit          3D
Pamoic acid
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.5508    2.7069   -2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4385   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.1629   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    0.2688   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.9121   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.7751   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -2.9723    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.3251    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.4404    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.2414    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.3599    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.7291    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.1585    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6861   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -1.6823   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.2426   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7523   -2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.2792   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.7405   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.7669   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.3026    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    2.2959    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.8580    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    2.4016    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4095    2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.8356    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.8343   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    1.6861   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    3.1430   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.5406   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -1.5023   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057   -3.6574    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -4.2381    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.6810    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.8235    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.5686    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.2020   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.6379   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    1.1287   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.6354    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    3.6401    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.8930    3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.0735    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.5859   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  2  0
 27 28  1  0
 27  3  1  0
 10  5  1  0
 26 13  1  0
 26 21  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  O   UNK     0      -3.970 -11.616   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.970 -13.156   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.304 -13.926   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.636 -13.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.636 -15.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.302 -16.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.302 -17.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.031 -18.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.365 -17.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.365 -16.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.031 -15.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.031 -13.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.365 -13.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.365 -11.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.031 -10.846   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.302 -11.616   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.031  -9.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.365  -8.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.699  -9.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.032  -8.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.366  -9.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.366 -10.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.032 -11.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.699 -10.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.302  -8.536   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.636  -9.306   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.302 -13.156   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.208 -11.910   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   14   19                                                  
CONECT   25   17   26                                                       
CONECT   26   25                                                            
CONECT   27   12    4   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0240282
HETATM    1  O1  UNL     1      -3.551   2.707  -2.483  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.536   2.439  -1.800  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.487   1.163  -1.107  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.545   0.269  -1.187  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.465  -0.912  -0.514  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.527  -1.775  -0.600  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.481  -2.972   0.079  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.393  -3.325   0.843  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.325  -2.440   0.919  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.351  -1.241   0.249  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.283  -0.360   0.341  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.094  -0.729   1.109  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.186  -0.159   0.581  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.727  -0.686  -0.608  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.988  -1.682  -1.196  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.907  -0.243  -1.148  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.504  -0.752  -2.379  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.603  -0.279  -2.803  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.933  -1.740  -3.128  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.587   0.767  -0.487  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.103   1.303   0.660  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.837   2.296   1.262  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.394   2.858   2.418  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.193   2.402   2.963  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.465   1.410   2.356  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.901   0.836   1.190  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.363   0.834  -0.339  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.297   1.686  -0.235  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.755   3.143  -1.750  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.414   0.541  -1.792  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.386  -1.502  -1.199  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.306  -3.657   0.022  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.294  -4.238   1.394  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.469  -2.681   1.514  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.145  -1.824   1.071  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.267  -0.569   2.175  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.136  -2.202  -2.008  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.441  -2.638  -3.184  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.525   1.129  -0.903  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.773   2.635   0.818  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.985   3.640   2.881  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.900   2.893   3.884  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.545   1.074   2.782  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.190   2.586  -0.661  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4    4   27
CONECT    4    5   30
CONECT    5    6    6   10
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11
CONECT   11   12   27   27
CONECT   12   13   35   36
CONECT   13   14   14   26
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   38
CONECT   20   21   39
CONECT   21   22   22   26
CONECT   22   23   40
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26   43
CONECT   27   28
CONECT   28   44
END

HMDB0240282
     RDKit          3D
Pamoic acid
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.5508    2.7069   -2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.4385   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.1629   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    0.2688   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.9121   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.7751   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -2.9723    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.3251    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.4404    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.2414    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.3599    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.7291    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -0.1585    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6861   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -1.6823   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.2426   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7523   -2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.2792   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.7405   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.7669   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.3026    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    2.2959    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.8580    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    2.4016    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4095    2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.8356    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.8343   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    1.6861   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    3.1430   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.5406   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -1.5023   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057   -3.6574    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -4.2381    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.6810    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.8235    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.5686    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.2020   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.6379   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    1.1287   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.6354    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    3.6401    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.8930    3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.0735    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.5859   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  2  0
 27 28  1  0
 27  3  1  0
 10  5  1  0
 26 13  1  0
 26 21  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pamoate	Generator
4-[(3-Formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate	HMDB

Chemical Formula

C₂₃H₁₆O₅

Average Molecular Weight

372.376

Monoisotopic Molecular Weight

372.099773615

IUPAC Name

4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

Traditional Name

4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O

InChI Identifier

InChI=1S/C23H16O5/c24-12-15-9-13-5-1-3-7-16(13)18(21(15)25)11-19-17-8-4-2-6-14(17)10-20(22(19)26)23(27)28/h1-10,12,25-26H,11H2,(H,27,28)

InChI Key

VQGWKFPKDOOFGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
2-naphthol
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl-aldehyde
Phenol
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	4.54	ALOGPS
logP	6.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.5 m³·mol⁻¹	ChemAxon
Polarizability	37.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M-H]-	187.632	31661259
AllCCS	[M+H]+	188.538	31661259
DeepCCS	[M-2H]-	213.2	30932474
DeepCCS	[M+Na]+	188.396	30932474
AllCCS	[M+H]+	188.5	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pamoic acid	OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O	5365.5	Standard polar	33892256
Pamoic acid	OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O	3082.0	Standard non polar	33892256
Pamoic acid	OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O	3854.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pamoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O	3487.8	Semi standard non polar	33892256
Pamoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(C=O)C=C2C=CC=CC2=C1CC1=C(O)C(C(=O)O)=CC2=CC=CC=C12	3565.1	Semi standard non polar	33892256
Pamoic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C(C(=O)O)C=C2C=CC=CC2=C1CC1=C(O)C(C=O)=CC2=CC=CC=C12	3531.8	Semi standard non polar	33892256
Pamoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O[Si](C)(C)C)C(C=O)=CC3=CC=CC=C23)=C1O	3428.9	Semi standard non polar	33892256
Pamoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O[Si](C)(C)C	3434.9	Semi standard non polar	33892256
Pamoic acid,2TMS,isomer #3	C[Si](C)(C)OC1=C(C=O)C=C2C=CC=CC2=C1CC1=C(O[Si](C)(C)C)C(C(=O)O)=CC2=CC=CC=C12	3507.5	Semi standard non polar	33892256
Pamoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O[Si](C)(C)C)C(C=O)=CC3=CC=CC=C23)=C1O[Si](C)(C)C	3408.6	Semi standard non polar	33892256
Pamoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O	3765.7	Semi standard non polar	33892256
Pamoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C=O)C=C2C=CC=CC2=C1CC1=C(O)C(C(=O)O)=CC2=CC=CC=C12	3830.2	Semi standard non polar	33892256
Pamoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)C=C2C=CC=CC2=C1CC1=C(O)C(C=O)=CC2=CC=CC=C12	3785.2	Semi standard non polar	33892256
Pamoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC3=CC=CC=C23)=C1O	3977.0	Semi standard non polar	33892256
Pamoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O[Si](C)(C)C(C)(C)C	3971.6	Semi standard non polar	33892256
Pamoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C=O)C=C2C=CC=CC2=C1CC1=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=CC2=CC=CC=C12	4026.0	Semi standard non polar	33892256
Pamoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC3=CC=CC=C23)=C1O[Si](C)(C)C(C)(C)C	4155.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamoic acid GC-MS ("Pamoic acid,2TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Pamoic acid 10V, Positive-QTOF	splash10-0ab9-0009000000-51cd81ca4a58044a01d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 20V, Positive-QTOF	splash10-0a70-0519000000-e936e875938191ad329d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 40V, Positive-QTOF	splash10-0a4i-0922000000-344d7763a9bb0946d7c6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 10V, Negative-QTOF	splash10-00fr-0109000000-96ba2007ba15bd250d92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 20V, Negative-QTOF	splash10-00b9-0319000000-0c060ce5ce4fa037498e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 40V, Negative-QTOF	splash10-0005-0932000000-617cb26694f08e088a92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 10V, Positive-QTOF	splash10-00di-0429000000-31560e43cb29345d152f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 20V, Positive-QTOF	splash10-0a4i-0924000000-5f543d0c2c2ed8b223a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 40V, Positive-QTOF	splash10-0a4i-0911000000-f10bb12e5bf2a89b5460	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 10V, Negative-QTOF	splash10-00b9-0019000000-b334481d253b3d7a528c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 20V, Negative-QTOF	splash10-0002-0091000000-58efdf1033a80beef949	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pamoic acid 40V, Negative-QTOF	splash10-052e-0951000000-604328083a57983df61d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

74854238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pamoic acid

METLIN ID

Not Available

PubChem Compound

77846931

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Pamoic acid (HMDB0240282)

MOL for HMDB0240282 (Pamoic acid)

3D MOL for HMDB0240282 (Pamoic acid)

3D SDF for HMDB0240282 (Pamoic acid)

3D-SDF for HMDB0240282 (Pamoic acid)

PDB for HMDB0240282 (Pamoic acid)

3D PDB for HMDB0240282 (Pamoic acid)

SMILES for HMDB0240282 (Pamoic acid)

INCHI for HMDB0240282 (Pamoic acid)

Structure for HMDB0240282 (Pamoic acid)

3D Structure for HMDB0240282 (Pamoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra