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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:38:20 UTC

Update Date

2021-09-26 22:52:15 UTC

HMDB ID

HMDB0244485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid

Description

6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid, also known as AHPN or apoptosis activator VI, belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review a significant number of articles have been published on 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-[3-(1-adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic 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

  Mrv1533004251517052D          

 30 35  0  0  0  0            999 V2000
    3.4894   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -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    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0244485
     RDKit          3D
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.0207   -1.6040   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634   -0.7498   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.0852   -2.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.6592   -1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.5085   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -1.4189   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.4796   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.3806   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.5575    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.6723    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.0872    2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.2158    3.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    0.9081    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.0275    3.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.4944    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.1565    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.9912    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.4196    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -0.2099    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.8546   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.3942   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.7586   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.8865   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.3435   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.3290    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    0.3786    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.3785    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.2982    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.3522   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    0.2920   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    1.0655   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.2542   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -2.0627   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.0644   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.3290    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.5393    4.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.3340    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.8797    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.8432    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.2102    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -0.4180   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.1476    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    1.7155   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.2284   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    0.0148   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0908   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.0359   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -2.8076   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.2360   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.5093   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.8285    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.0246   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.0548   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    2.1118    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    1.9481    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.9791   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 15 26  2  0
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 29  7  1  0
 26 10  1  0
 24 16  1  0
 25 16  1  0
 23 18  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END

  Mrv1533004251517052D          

 30 35  0  0  0  0            999 V2000
    3.4894   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -4.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -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    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244485

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

> <INCHI_KEY>
LDGIHZJOIQSHPB-UHFFFAOYSA-N

> <FORMULA>
C27H26O3

> <MOLECULAR_WEIGHT>
398.502

> <EXACT_MASS>
398.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.61841489047853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(adamantan-1-yl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.312607367666667

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.45872930055324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989261280841913

> <JCHEM_PKA_STRONGEST_BASIC>
-5.049888950461111

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
117.58959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(adamantan-1-yl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244485
     RDKit          3D
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.0207   -1.6040   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634   -0.7498   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.0852   -2.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.6592   -1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.5085   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -1.4189   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.4796   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.3806   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.5575    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.6723    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.0872    2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.2158    3.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    0.9081    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.0275    3.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.4944    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.1565    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.9912    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.4196    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -0.2099    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.8546   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.3942   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.7586   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.8865   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.3435   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.3290    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    0.3786    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.3785    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.2982    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.3522   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    0.2920   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    1.0655   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.2542   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -2.0627   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.0644   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.3290    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.5393    4.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.3340    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.8797    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.8432    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.2102    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -0.4180   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.1476    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    1.7155   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.2284   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    0.0148   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0908   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.0359   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -2.8076   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.2360   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.5093   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.8285    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.0246   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.0548   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    2.1118    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    1.9481    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.9791   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 15 26  2  0
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 29  7  1  0
 26 10  1  0
 24 16  1  0
 25 16  1  0
 23 18  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.514  -7.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.006  -7.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.641  -8.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.444 -10.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.952  -9.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.318  -8.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.175  -7.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -6.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.302  -9.046   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    2                                                       
CONECT   10    8    4                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0244485
HETATM    1  O1  UNL     1       8.021  -1.604  -3.376  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.763  -0.750  -2.485  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.779   0.085  -2.086  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.424  -0.659  -1.903  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.425  -1.508  -2.321  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.159  -1.419  -1.767  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.892  -0.480  -0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.615  -0.381  -0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.343   0.557   0.749  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.015   0.672   1.349  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.884   1.087   2.659  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.341   1.216   3.282  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.486   0.908   2.539  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.726   1.028   3.128  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.407   0.494   1.244  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.587   0.157   0.464  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.313  -0.991   1.120  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.546  -1.420   0.335  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.460  -0.210   0.291  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.748   0.855  -0.483  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.385   0.394  -1.875  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.404  -0.759  -1.701  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.161  -1.887  -1.036  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.192  -0.344  -0.934  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.504   1.329   0.233  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.145   0.379   0.653  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.387   1.379   1.125  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.641   1.298   0.584  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.912   0.352  -0.398  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.191   0.292  -0.930  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.858   1.066  -2.301  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.610  -2.254  -3.084  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.346  -2.063  -2.064  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.854  -1.064  -0.579  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.785   1.329   3.243  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.456   1.539   4.306  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.812   1.334   4.092  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.617  -1.880   1.043  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.571  -0.843   2.167  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.040  -2.210   0.914  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.446  -0.418  -0.119  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.557   0.148   1.348  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.447   1.715  -0.610  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.967   1.228  -2.439  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.298   0.015  -2.344  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.131  -1.091  -2.704  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.088  -2.036  -1.617  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.565  -2.808  -0.932  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.528  -1.236  -0.861  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.728   0.509  -1.450  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.831   1.828   1.152  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.984   2.025  -0.475  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.029   0.055  -0.372  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.166   2.112   1.890  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.464   1.948   0.882  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.967   0.979  -0.579  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5    5   30
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   29
CONECT    8    9    9   34
CONECT    9   10   27
CONECT   10   11   11   26
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   15
CONECT   14   37
CONECT   15   16   26   26
CONECT   16   17   24   25
CONECT   17   18   38   39
CONECT   18   19   23   40
CONECT   19   20   41   42
CONECT   20   21   25   43
CONECT   21   22   44   45
CONECT   22   23   24   46
CONECT   23   47   48
CONECT   24   49   50
CONECT   25   51   52
CONECT   26   53
CONECT   27   28   28   54
CONECT   28   29   55
CONECT   29   30   30
CONECT   30   56
END

HMDB0244485
     RDKit          3D
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid
 56 61  0  0  0  0  0  0  0  0999 V2000
    8.0207   -1.6040   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634   -0.7498   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.0852   -2.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.6592   -1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.5085   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -1.4189   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.4796   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.3806   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.5575    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.6723    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.0872    2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.2158    3.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    0.9081    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.0275    3.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.4944    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.1565    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.9912    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.4196    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -0.2099    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.8546   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.3942   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.7586   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.8865   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.3435   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.3290    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    0.3786    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.3785    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.2982    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.3522   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    0.2920   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    1.0655   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.2542   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -2.0627   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.0644   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.3290    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.5393    4.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.3340    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.8797    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.8432    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.2102    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -0.4180   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.1476    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    1.7155   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.2284   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    0.0148   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0908   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.0359   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -2.8076   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.2360   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.5093   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.8285    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    2.0246   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.0548   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    2.1118    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    1.9481    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.9791   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
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 15 26  2  0
  9 27  1  0
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 28 29  1  0
 29 30  2  0
 30  4  1  0
 29  7  1  0
 26 10  1  0
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 23 18  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
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 26 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[4-Hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]-2-naphthalenecarboxylic acid	ChEBI
6-[4-Hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]naphthalene-2-carboxylic acid	ChEBI
AHPN	ChEBI
Apoptosis activator VI	ChEBI
CD 437	ChEBI
CD-437	ChEBI
6-[4-Hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]-2-naphthalenecarboxylate	Generator
6-[4-Hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]naphthalene-2-carboxylate	Generator
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylate	Generator
CD437 CPD	HMDB
6-(3-(1-Adamantyl)-4-hydroxyphenyl)-2-naphthalenecarboxylic acid	HMDB

Chemical Formula

C₂₇H₂₆O₃

Average Molecular Weight

398.502

Monoisotopic Molecular Weight

398.188194697

IUPAC Name

6-[3-(adamantan-1-yl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid

Traditional Name

6-[3-(adamantan-1-yl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

InChI Key

LDGIHZJOIQSHPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Cyclohexylphenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	5.89	ALOGPS
logP	6.31	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.59 m³·mol⁻¹	ChemAxon
Polarizability	45.62 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	223.733	30932474
DeepCCS	[M+Na]+	198.691	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	204.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid	OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2	4189.7	Standard polar	33892256
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid	OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2	3535.5	Standard non polar	33892256
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid	OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=C(O)C=C1)C12CC3CC(CC(C3)C1)C2	4111.4	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 - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0009000000-3eb068c5da6ad8aede4b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 10V, Positive-QTOF	splash10-0002-0009000000-b875ae5cfdf5c9d9c118	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 20V, Positive-QTOF	splash10-0002-0149000000-f329e152b5fe72206d65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 40V, Positive-QTOF	splash10-0072-0392000000-47123c51d02d2df9d802	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 10V, Negative-QTOF	splash10-0udi-0009000000-b1b714a475991f0cf222	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 20V, Negative-QTOF	splash10-0udi-0009000000-daa2adaa059c804e619a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid 40V, Negative-QTOF	splash10-0g6s-0196000000-0de30a2f369396ba15c5	2021-10-12	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

119278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135411

PDB ID

Not Available

ChEBI ID

88334

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 6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid (HMDB0244485)

MOL for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

3D MOL for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

3D SDF for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

3D-SDF for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

PDB for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

3D PDB for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

SMILES for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

INCHI for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

Structure for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

3D Structure for HMDB0244485 (6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra