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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:50:28 UTC

Update Date

2021-09-26 23:16:12 UTC

HMDB ID

HMDB0258960

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide

Description

N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide, also known as N-(2,6-dimethylphenyl)-delta(8)-dihydroabietamide or N-(2,6-dimethylphenyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboximidate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,6-dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide 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

  Mrv1652309112122502D          

 30 33  0  0  0  0            999 V2000
    3.9474    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    2.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0258960
     RDKit          3D
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-...
 71 74  0  0  0  0  0  0  0  0999 V2000
   -5.7163   -1.0037   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.9570    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5869   -1.0677    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -0.8747    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8458   -0.5143    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2281   -0.6181   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.6337   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8078    1.2281   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.4143   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4153    0.3659   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.2546   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2223   -1.1560   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0
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  1 32  1  0
  1 33  1  0
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M  END

  Mrv1652309112122502D          

 30 33  0  0  0  0            999 V2000
    3.9474    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0289    4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    2.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0258960

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2=C(CCC3C(C)(CCCC23C)C(=O)NC2=C(C)C=CC=C2C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO/c1-18(2)21-11-13-23-22(17-21)12-14-24-27(23,5)15-8-16-28(24,6)26(30)29-25-19(3)9-7-10-20(25)4/h7,9-10,18,21,24H,8,11-17H2,1-6H3,(H,29,30)

> <INCHI_KEY>
CSIVOLSDYXXYMG-UHFFFAOYSA-N

> <FORMULA>
C28H41NO

> <MOLECULAR_WEIGHT>
407.642

> <EXACT_MASS>
407.318814944

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99070390622118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxamide

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
7.775631393333336

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.182416193958947

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8951757480672632

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
128.45729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dimethylphenyl)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258960
     RDKit          3D
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-...
 71 74  0  0  0  0  0  0  0  0999 V2000
   -5.7163   -1.0037   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.9570    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795   -1.1051    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.0677    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -0.8747    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.7221    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.5143    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -0.7670    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.6181   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.6337   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.6457   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.8427   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.0458   -2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    2.2832   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    3.1841   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    2.5921   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.2281   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.4143   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.6351   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.6224   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.4779   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.0934   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3659   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.2546   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.4997    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -0.9992    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992   -0.9022    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -0.2558    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.9570    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.3973    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -1.7300   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.0430   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -1.4322   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -1.2592    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535   -1.1834    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   -0.8405    4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.1418    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -1.5413    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1238    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.4961   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.3879   -3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.9393   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.5249   -3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.7503   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    2.3070   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    3.6157   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    4.0912   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    3.3191   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.5288    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.7917   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    2.4661   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    1.3890   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.4731   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.5437   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6681    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.6109   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.5133    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -2.3346    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.1560   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.6051    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -2.0696    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -0.0675   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974   -0.6663    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -1.8702   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -0.8941    3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.0145    3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    0.6618    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.0294   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    1.5836    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.4852    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.0933    1.8728 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
  8  2  1  0
 23 12  1  0
 23 17  1  0
 30 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  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       7.369   6.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.921   6.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.742   5.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.295   6.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.027   7.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   8.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.654   8.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.115   5.200   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.009   4.147   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.456   3.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.636   4.610   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.171   2.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21   29                                             
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0258960
HETATM    1  C1  UNL     1      -5.716  -1.004  -1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.574  -0.957   0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.680  -1.105   1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.587  -1.068   2.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.332  -0.875   2.946  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.196  -0.722   2.148  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.846  -0.514   2.715  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.344  -0.767   0.797  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.228  -0.618  -0.072  1.00  0.00           N  
HETATM   10  C9  UNL     1      -2.795   0.634  -0.559  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.439   1.646  -0.196  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.626   0.843  -1.474  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.950  -0.046  -2.695  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.646   2.283  -1.886  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.603   3.184  -1.400  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.396   2.592  -0.439  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.808   1.228  -0.960  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.277   1.414  -2.357  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.933   0.635  -0.191  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.242  -0.622  -0.457  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.263  -1.478  -1.232  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.165  -1.093  -0.911  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.415   0.366  -0.771  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.520  -1.255  -0.030  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.160  -0.500   1.114  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.524  -0.999   1.444  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.499  -0.902   0.316  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.053  -0.256   2.642  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.137   0.957   0.719  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.663   1.397   0.817  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.548  -1.730  -1.458  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.042  -0.043  -1.673  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.824  -1.432  -1.739  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.683  -1.259   0.621  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.453  -1.183   3.051  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.226  -0.840   4.023  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.212   0.142   2.118  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.399  -1.541   2.851  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.005  -0.124   3.759  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.742  -1.496  -0.337  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.065  -0.388  -3.227  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.539  -0.939  -2.409  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.654   0.525  -3.375  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.649   2.750  -1.622  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.670   2.307  -2.999  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.006   3.616  -2.252  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.011   4.091  -0.890  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.239   3.319  -0.400  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.012   2.529   0.591  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.162   0.792  -2.621  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.695   2.466  -2.427  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.502   1.389  -3.143  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.477  -1.473  -2.319  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.422  -2.544  -0.922  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.395  -1.668   0.040  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.787  -1.611  -1.669  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.634   0.513   0.345  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.431  -2.335   0.156  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.222  -1.156  -0.905  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.526  -0.605   2.019  1.00  0.00           H  
HETATM   61  H31 UNL     1       5.434  -2.070   1.721  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.239  -0.068  -0.375  1.00  0.00           H  
HETATM   63  H33 UNL     1       7.497  -0.666   0.745  1.00  0.00           H  
HETATM   64  H34 UNL     1       6.617  -1.870  -0.220  1.00  0.00           H  
HETATM   65  H35 UNL     1       6.758  -0.894   3.232  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.237   0.015   3.336  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.583   0.662   2.359  1.00  0.00           H  
HETATM   68  H38 UNL     1       4.383   1.029  -0.359  1.00  0.00           H  
HETATM   69  H39 UNL     1       4.782   1.584   1.336  1.00  0.00           H  
HETATM   70  H40 UNL     1       2.624   2.485   0.746  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.382   1.093   1.873  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    8
CONECT    3    4   34
CONECT    4    5    5   35
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37   38   39
CONECT    8    9
CONECT    9   10   40
CONECT   10   11   11   12
CONECT   12   13   14   23
CONECT   13   41   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   23
CONECT   18   50   51   52
CONECT   19   20   20   30
CONECT   20   21   24
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   57
CONECT   24   25   58   59
CONECT   25   26   29   60
CONECT   26   27   28   61
CONECT   27   62   63   64
CONECT   28   65   66   67
CONECT   29   30   68   69
CONECT   30   70   71
END

HMDB0258960
     RDKit          3D
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-...
 71 74  0  0  0  0  0  0  0  0999 V2000
   -5.7163   -1.0037   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.9570    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795   -1.1051    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.0677    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -0.8747    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.7221    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.5143    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -0.7670    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.6181   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.6337   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.6457   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.8427   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.0458   -2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    2.2832   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    3.1841   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    2.5921   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.2281   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.4143   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.6351   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.6224   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.4779   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.0934   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3659   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.2546   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.4997    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -0.9992    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992   -0.9022    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -0.2558    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.9570    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.3973    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -1.7300   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.0430   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -1.4322   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -1.2592    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535   -1.1834    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   -0.8405    4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.1418    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -1.5413    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1238    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.4961   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.3879   -3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.9393   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.5249   -3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.7503   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    2.3070   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    3.6157   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    4.0912   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    3.3191   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    2.5288    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.7917   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    2.4661   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    1.3890   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.4731   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.5437   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6681    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.6109   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.5133    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -2.3346    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.1560   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.6051    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -2.0696    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -0.0675   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974   -0.6663    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -1.8702   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -0.8941    3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.0145    3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    0.6618    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.0294   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    1.5836    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.4852    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.0933    1.8728 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
  8  2  1  0
 23 12  1  0
 23 17  1  0
 30 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
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 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,6-Dimethylphenyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboximidate	HMDB
N-(2,6-Dimethylphenyl)-delta(8)-dihydroabietamide	HMDB

Chemical Formula

C₂₈H₄₁NO

Average Molecular Weight

407.642

Monoisotopic Molecular Weight

407.318814944

IUPAC Name

N-(2,6-dimethylphenyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxamide

Traditional Name

N-(2,6-dimethylphenyl)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC2=C(CCC3C(C)(CCCC23C)C(=O)NC2=C(C)C=CC=C2C)C1

InChI Identifier

InChI=1S/C28H41NO/c1-18(2)21-11-13-23-22(17-21)12-14-24-27(23,5)15-8-16-28(24,6)26(30)29-25-19(3)9-7-10-20(25)4/h7,9-10,18,21,24H,8,11-17H2,1-6H3,(H,29,30)

InChI Key

CSIVOLSDYXXYMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Anilide
Xylene
M-xylene
N-arylamide
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen 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	6.93	ALOGPS
logP	7.78	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.46 m³·mol⁻¹	ChemAxon
Polarizability	50.99 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-2H]-	234.991	30932474
DeepCCS	[M+Na]+	210.337	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide	CC(C)C1CCC2=C(CCC3C(C)(CCCC23C)C(=O)NC2=C(C)C=CC=C2C)C1	3520.4	Standard polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide	CC(C)C1CCC2=C(CCC3C(C)(CCCC23C)C(=O)NC2=C(C)C=CC=C2C)C1	3105.4	Standard non polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide	CC(C)C1CCC2=C(CCC3C(C)(CCCC23C)C(=O)NC2=C(C)C=CC=C2C)C1	3402.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C	3251.9	Semi standard non polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C	3219.2	Standard non polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C	3707.1	Standard polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C(C)(C)C	3468.9	Semi standard non polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C(C)(C)C	3495.3	Standard non polar	33892256
N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide,1TBDMS,isomer #1	CC1=CC=CC(C)=C1N(C(=O)C1(C)CCCC2(C)C3=C(CCC12)CC(C(C)C)CC3)[Si](C)(C)C(C)(C)C	3818.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-2739000000-91fd0ff9269e18b5f4fb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

20101038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13305382

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 N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide (HMDB0258960)

MOL for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

3D MOL for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

3D SDF for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

3D-SDF for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

PDB for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

3D PDB for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

SMILES for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

INCHI for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

Structure for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

3D Structure for HMDB0258960 (N-(2,6-Dimethylphenyl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra