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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:50:13 UTC

Update Date

2021-09-26 22:52:37 UTC

HMDB ID

HMDB0244694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid

Description

6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic 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


  Mrv0541 02231215502D          

 27 30  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -3.3032    0.0000 O   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
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0244694
     RDKit          3D
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nic...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.4606   -1.4525   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7933   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.3291   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.6910   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    0.5279    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.0838    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.4432   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.0523   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.4063   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.1195    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.4774    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.8055    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -1.4378    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -1.7205    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -1.7530    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.5088   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.0846   -0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.5902   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    1.8863   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.2767    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.3901   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.9861    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    0.4518    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.3196   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.3346   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -2.0992   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -2.3176    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.2985   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.9454   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.7744   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.2938   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.0473    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.3637    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.7230    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -1.0051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.7384   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    3.1551   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    3.0635   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.8343   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.8250   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    2.6870    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    3.2410    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.0203   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.3384    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    2.2425    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.9227    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    1.1222    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.2440    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.4211   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.8455    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -2.1282   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -3.1688   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.6564   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -2.4982    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -3.2930    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.9304    1.6556 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv0541 02231215502D          

 27 30  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -3.3032    0.0000 O   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
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244694

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

> <INCHI_KEY>
SLXTWXQUEZSSTJ-UHFFFAOYSA-N

> <FORMULA>
C24H29NO2

> <MOLECULAR_WEIGHT>
363.4926

> <EXACT_MASS>
363.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11982622529071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.816521129660029

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928820403071759

> <JCHEM_PKA_STRONGEST_BASIC>
2.5287561315155673

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
118.80919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244694
     RDKit          3D
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nic...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.4606   -1.4525   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7933   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.3291   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.6910   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    0.5279    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.0838    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.4432   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.0523   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.4063   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.1195    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.4774    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.8055    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -1.4378    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -1.7205    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -1.7530    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.5088   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.0846   -0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.5902   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    1.8863   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.2767    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.3901   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.9861    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    0.4518    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.3196   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.3346   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -2.0992   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -2.3176    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.2985   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.9454   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.7744   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.2938   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.0473    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.3637    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.7230    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -1.0051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.7384   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    3.1551   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    3.0635   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.8343   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.8250   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    2.6870    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    3.2410    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.0203   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.3384    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    2.2425    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.9227    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    1.1222    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.2440    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.4211   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.8455    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -2.1282   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -3.1688   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.6564   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -2.4982    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -3.2930    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.9304    1.6556 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.657   1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.141   1.447   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.657  -1.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.131  -2.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.120  -3.807   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.637  -3.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.164  -2.092   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.174  -0.912   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.627  -4.719   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.144  -4.451   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.100  -6.166   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.944  -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   25                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8   10                                                       
CONECT   10    9    8                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    4   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0244694
HETATM    1  C1  UNL     1       1.461  -1.452  -1.857  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.342  -0.793  -1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.913  -1.329  -1.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.980  -0.691  -0.397  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.751   0.528   0.173  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.463   1.084   0.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.566   0.443  -0.585  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.888   1.052  -0.667  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.091   0.406  -0.103  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.261   0.119   1.219  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.406  -0.477   1.658  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.419  -0.805   0.780  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.636  -1.438   1.238  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.842  -1.720   2.436  1.00  0.00           O  
HETATM   15  O2  UNL     1       7.632  -1.753   0.319  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.228  -0.509  -0.543  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.080   0.085  -0.954  1.00  0.00           N  
HETATM   18  C15 UNL     1       1.943   2.590  -0.673  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.121   1.886  -1.969  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.808   1.277   0.888  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.313   2.390  -0.044  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.240   1.986   2.099  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.996   0.452   1.244  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.370  -0.320  -0.031  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.292  -1.335  -0.327  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.665  -2.099  -1.568  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.262  -2.318   0.830  1.00  0.00           C  
HETATM   28  H1  UNL     1       1.087  -2.298  -2.511  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.170  -1.945  -1.160  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.980  -0.774  -2.583  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.096  -2.294  -1.510  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.341   2.047   0.539  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.491   0.364   1.919  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.576  -0.723   2.720  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.225  -1.005  -0.057  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.985  -0.738  -1.299  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.031   3.155  -0.443  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.855   3.064  -0.250  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.338   1.834  -2.723  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.146   1.825  -2.385  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.343   2.687   0.197  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.609   3.241   0.064  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.245   2.020  -1.085  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.596   1.338   2.702  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.119   2.243   2.743  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.793   2.923   1.769  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.860   1.122   1.439  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.791  -0.244   2.070  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.488   0.421  -0.835  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.314  -0.845   0.173  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.783  -2.128  -1.635  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.356  -3.169  -1.434  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.296  -1.656  -2.491  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.283  -2.498   1.219  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.832  -3.293   0.527  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.604  -1.930   1.656  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    7
CONECT    3    4   31
CONECT    4    5    5   25
CONECT    5    6   20
CONECT    6    7    7   32
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   10   17
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   17   36
CONECT   18   19   37   38
CONECT   19   39   40
CONECT   20   21   22   23
CONECT   21   41   42   43
CONECT   22   44   45   46
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   27
CONECT   26   51   52   53
CONECT   27   54   55   56
END

HMDB0244694
     RDKit          3D
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nic...
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.4606   -1.4525   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7933   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.3291   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.6910   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    0.5279    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.0838    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.4432   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.0523   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.4063   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.1195    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.4774    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.8055    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -1.4378    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -1.7205    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -1.7530    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.5088   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.0846   -0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.5902   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    1.8863   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.2767    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.3901   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.9861    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    0.4518    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.3196   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.3346   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -2.0992   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -2.3176    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.2985   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.9454   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.7744   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.2938   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.0473    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.3637    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.7230    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -1.0051   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.7384   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    3.1551   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    3.0635   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.8343   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.8250   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    2.6870    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    3.2410    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.0203   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.3384    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    2.2425    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.9227    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    1.1222    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.2440    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.4211   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.8455    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -2.1282   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -3.1688   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.6564   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -2.4982    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -3.2930    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.9304    1.6556 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7  2  1  0
 19  8  1  0
 25  4  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinate	Generator
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylate	HMDB
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid	MeSH

Chemical Formula

C₂₄H₂₉NO₂

Average Molecular Weight

363.4926

Monoisotopic Molecular Weight

363.219829177

IUPAC Name

6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

Traditional Name

6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C

InChI Identifier

InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

InChI Key

SLXTWXQUEZSSTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetralins (CHEBI:43621 )

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	6.15	ALOGPS
logP	5.82	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.81 m³·mol⁻¹	ChemAxon
Polarizability	42.12 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
DeepCCS	[M+H]+	189.963	30932474
DeepCCS	[M-H]-	187.605	30932474
DeepCCS	[M-2H]-	221.508	30932474
DeepCCS	[M+Na]+	196.589	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.96 minutes	32390414
Predicted by Siyang on May 30, 2022	20.4466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2695.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	545.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	247.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	987.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	884.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1686.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	644.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1775.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	289.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	398.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid	CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C	3749.6	Standard polar	33892256
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid	CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C	2845.2	Standard non polar	33892256
6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid	CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C	2868.7	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-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0029000000-e73df09f184a61fd7b9d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic 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-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic 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 - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 10V, Positive-QTOF	splash10-03di-0009000000-98d8c4b33875c8429d8b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 20V, Positive-QTOF	splash10-044j-1129000000-6c7639f2184c79fd8f0d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 40V, Positive-QTOF	splash10-0zfr-1192000000-2732055e4eddd2a6428c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 10V, Negative-QTOF	splash10-03di-0009000000-0d2d3d4b4dd320cb0b9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 20V, Negative-QTOF	splash10-014i-0009000000-519285678a6e98db5569	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 40V, Negative-QTOF	splash10-0v03-3279000000-4d1dc7da926d5808bbac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 10V, Positive-QTOF	splash10-03di-0009000000-dda5e3cb47f634aba49a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 20V, Positive-QTOF	splash10-03dm-1359000000-9637ef667eee3d9e9651	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 40V, Positive-QTOF	splash10-00kb-5749000000-dfda6b02a483a115cb29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 10V, Negative-QTOF	splash10-03di-0009000000-f3f0be9bf25ee16126ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 20V, Negative-QTOF	splash10-03di-0009000000-09242f758e61d2db8e6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid 40V, Negative-QTOF	splash10-000i-2090000000-890d0d947b055e8ed1dd	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

DB01941

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3785

KEGG Compound ID

C15640

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3922

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 6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid (HMDB0244694)

MOL for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

3D MOL for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

3D SDF for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

3D-SDF for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

PDB for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

3D PDB for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

SMILES for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

INCHI for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

Structure for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

3D Structure for HMDB0244694 (6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra