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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:14:04 UTC

Update Date

2021-09-26 22:58:09 UTC

HMDB ID

HMDB0248063

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid

Description

4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6h-naphthalen-2-yl]ethynyl]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic 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


  Mrv1652309112103142D          

 30 33  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    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
   -0.7145    2.0625    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   -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
    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   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
  3  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

HMDB0248063
     RDKit          3D
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6114   -5.2396    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -3.7831    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -2.8880    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.5360    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.0083    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.4277   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.1349   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    2.5706   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    3.3439   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    4.5166    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    4.0037   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5461   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    3.2849   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    2.6650   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.2905   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.6273    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.0750    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.5864    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.5764   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.2066   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.8823    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -2.5586    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -3.1539    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -2.5649   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.9056    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.2695    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.5287   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    1.1739   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.9064   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -3.2897   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -5.8212   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -5.3432    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -5.5711    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.2356    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.8811    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.5317    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.7895   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.9428    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    4.9437    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    4.1576    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    5.3246    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    4.3273   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    4.8761   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.2877   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    4.3702   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    3.2593   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -0.0358   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173   -1.1743   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591   -1.7442   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -2.4254    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.2772    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5102    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.6256   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -3.9990   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  6  1  0
 28 12  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv1652309112103142D          

 30 33  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    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
   -0.7145    2.0625    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   -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
    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   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
  3  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1=CCC(C)(C)C2=C1C=C(C=C2)C#CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)

> <INCHI_KEY>
NCEQLLNVRRTCKJ-UHFFFAOYSA-N

> <FORMULA>
C28H24O2

> <MOLECULAR_WEIGHT>
392.498

> <EXACT_MASS>
392.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4857348139314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.458616813333334

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.208285004331674

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.3672

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl}benzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248063
     RDKit          3D
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6114   -5.2396    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -3.7831    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -2.8880    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.5360    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.0083    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.4277   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.1349   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    2.5706   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    3.3439   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    4.5166    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    4.0037   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5461   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    3.2849   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    2.6650   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.2905   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.6273    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.0750    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.5864    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.5764   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.2066   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.8823    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -2.5586    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -3.1539    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -2.5649   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.9056    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.2695    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.5287   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    1.1739   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.9064   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -3.2897   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -5.8212   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -5.3432    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -5.5711    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.2356    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.8811    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.5317    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.7895   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.9428    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    4.9437    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    4.1576    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    5.3246    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    4.3273   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    4.8761   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.2877   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    4.3702   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    3.2593   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -0.0358   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173   -1.1743   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591   -1.7442   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -2.4254    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.2772    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5102    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.6256   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -3.9990   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  6  1  0
 28 12  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.723  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29   30                                             
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248063
HETATM    1  C1  UNL     1      -3.611  -5.240   0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.321  -3.783   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.133  -2.888   0.854  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.905  -1.536   0.769  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.839  -1.008   0.030  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.791   0.428  -0.084  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.935   1.135  -0.076  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.089   2.571  -0.177  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.855   3.344  -0.411  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.807   4.517   0.578  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.893   4.004  -1.796  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.612   2.546  -0.283  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.444   3.285  -0.277  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.759   2.665  -0.174  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.820   1.291  -0.073  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.115   0.627   0.037  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.186   0.075   0.108  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.461  -0.586   0.167  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.342  -0.576  -0.907  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.564  -1.207  -0.859  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.969  -1.882   0.270  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.278  -2.559   0.324  1.00  0.00           C  
HETATM   23  O1  UNL     1       8.581  -3.154   1.383  1.00  0.00           O  
HETATM   24  O2  UNL     1       9.169  -2.565  -0.722  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.111  -1.906   1.349  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.890  -1.269   1.286  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.315   0.529  -0.074  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.552   1.174  -0.183  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.037  -1.906  -0.605  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.267  -3.290  -0.517  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.274  -5.821  -0.513  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.731  -5.343   0.413  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.197  -5.571   1.316  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.976  -3.236   1.443  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.599  -0.881   1.324  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.853   0.532   0.007  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.828   2.789  -1.004  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.636   2.943   0.740  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.849   4.944   0.637  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.564   4.158   1.592  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.163   5.325   0.211  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.878   4.327  -2.104  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.581   4.876  -1.690  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.359   3.288  -2.496  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.450   4.370  -0.354  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.666   3.259  -0.172  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.010  -0.036  -1.801  1.00  0.00           H  
HETATM   48  H18 UNL     1       7.217  -1.174  -1.714  1.00  0.00           H  
HETATM   49  H19 UNL     1       9.659  -1.744  -1.071  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.389  -2.425   2.257  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.193  -1.277   2.134  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.195  -0.510   0.060  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.207  -1.626  -1.274  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.635  -3.999  -1.015  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4   34
CONECT    4    5    5   35
CONECT    5    6   29
CONECT    6    7    7   28
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   11   12
CONECT   10   39   40   41
CONECT   11   42   43   44
CONECT   12   13   13   28
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   27
CONECT   16   17   17   17
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   25
CONECT   22   23   23   24
CONECT   24   49
CONECT   25   26   26   50
CONECT   26   51
CONECT   27   28   28   52
CONECT   29   30   30   53
CONECT   30   54
END

HMDB0248063
     RDKit          3D
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6114   -5.2396    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -3.7831    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -2.8880    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.5360    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.0083    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.4277   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.1349   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    2.5706   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    3.3439   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    4.5166    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    4.0037   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5461   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    3.2849   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    2.6650   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.2905   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.6273    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.0750    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.5864    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.5764   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.2066   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.8823    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -2.5586    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -3.1539    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -2.5649   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.9056    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.2695    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.5287   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    1.1739   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.9064   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -3.2897   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -5.8212   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -5.3432    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -5.5711    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.2356    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -0.8811    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.5317    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.7895   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.9428    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    4.9437    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    4.1576    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    5.3246    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    4.3273   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    4.8761   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.2877   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    4.3702   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    3.2593   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -0.0358   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173   -1.1743   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591   -1.7442   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -2.4254    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.2772    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5102    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.6256   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -3.9990   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  6  1  0
 28 12  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoate	Generator
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate	Generator
4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid	MeSH

Chemical Formula

C₂₈H₂₄O₂

Average Molecular Weight

392.498

Monoisotopic Molecular Weight

392.177630013

IUPAC Name

4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid

Traditional Name

4-{2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1=CCC(C)(C)C2=C1C=C(C=C2)C#CC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)

InChI Key

NCEQLLNVRRTCKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cadinane sesquiterpenoid
Sesquiterpenoid
Naphthalene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Toluene
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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)

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	6.61	ALOGPS
logP	7.46	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.37 m³·mol⁻¹	ChemAxon
Polarizability	46.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.203	30932474
DeepCCS	[M-H]-	194.845	30932474
DeepCCS	[M-2H]-	228.701	30932474
DeepCCS	[M+Na]+	203.929	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid	CC1=CC=C(C=C1)C1=CCC(C)(C)C2=C1C=C(C=C2)C#CC1=CC=C(C=C1)C(O)=O	5350.5	Standard polar	33892256
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid	CC1=CC=C(C=C1)C1=CCC(C)(C)C2=C1C=C(C=C2)C#CC1=CC=C(C=C1)C(O)=O	3519.0	Standard non polar	33892256
4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid	CC1=CC=C(C=C1)C1=CCC(C)(C)C2=C1C=C(C=C2)C#CC1=CC=C(C=C1)C(O)=O	3661.3	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 - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0109000000-80e37474a65fd6891999	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid GC-MS (TBDMS_1_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 - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 10V, Positive-QTOF	splash10-0006-0009000000-e0b05eaf110bab90f7eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 20V, Positive-QTOF	splash10-004l-0009000000-e14fdd69f92a24c1c777	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 40V, Positive-QTOF	splash10-0005-2279000000-e9d17222664569a33961	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 10V, Negative-QTOF	splash10-0006-0009000000-def11e51f59956606960	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 20V, Negative-QTOF	splash10-0002-0009000000-0b73724a69cfc7ebaae5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid 40V, Negative-QTOF	splash10-001i-0009000000-7aa03e66045044e8b570	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

154338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

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 4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid (HMDB0248063)

MOL for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

3D MOL for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

3D SDF for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

3D-SDF for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

PDB for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

3D PDB for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

SMILES for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

INCHI for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

Structure for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

3D Structure for HMDB0248063 (4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra