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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:23:16 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242225

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol

Description

((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((1r,2r,5r)-2-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 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


  Mrv1652308282120332D          

 30 32  0  0  0  0            999 V2000
    3.8072    8.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    7.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    4.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0242225
     RDKit          3D
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bic...
 72 74  0  0  0  0  0  0  0  0999 V2000
    7.0662    2.7628    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.4068    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.3216    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.0364    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.3646    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.7506    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.2650    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.6911    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.5148   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.5798    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7328    0.2666   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.6100    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    1.0543    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    0.7698    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    1.9827    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.8875   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    2.6195   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5541    1.1514   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652308282120332D          

 30 32  0  0  0  0            999 V2000
    3.8072    8.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    7.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    4.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0242225

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO)C3CC2C3(C)C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3

> <INCHI_KEY>
CFMRIVODIXTERW-UHFFFAOYSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.622265743118035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
6.394270423

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.148779011460071

> <JCHEM_PKA_STRONGEST_BASIC>
-2.733724060387364

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
125.7379

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242225
     RDKit          3D
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bic...
 72 74  0  0  0  0  0  0  0  0999 V2000
    7.0662    2.7628    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.4068    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.3216    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.0364    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.3646    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.7506    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.2650    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.6911    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.5148   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.5798    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.5985    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.9950    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -1.0398    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.7228    3.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.3068    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.2666   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.6100    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    1.0543    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    0.7698    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    1.9827    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.8875   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    2.6195   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    1.3197   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    1.1514   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -0.2584   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    1.9175   -2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.2683   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    0.3759   -2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.4035   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.8973   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    3.4637    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    2.6272    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    3.1199   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.2620   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.5746    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    1.4218    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.1680    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.7749    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.1344    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.2958   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.3455    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -1.8590    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.4293    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -4.4232    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.6339    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -3.9868    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -3.3551   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.6694   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -2.7678   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.1101    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.1723    3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.6203    4.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -2.7927    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -0.6739   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.5862    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.1890    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318    0.2199    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    1.9370    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    2.5491   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    2.7652    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    3.5038   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.5474   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.6439   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.9195   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -0.2016   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    1.9891   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    1.2932   -3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    2.8929   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.7472   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -0.6066   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.1590   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.8514   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 10  1  0
 23 16  1  0
 24 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       7.107  14.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.871  13.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.095  12.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.860  10.945   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.084   9.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.848   8.278   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.073   6.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.742   7.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.403   6.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.297   5.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.061   4.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.286   2.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.746   2.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.981   4.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.757   5.624   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.441   4.300   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.677   5.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.970   1.626   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.734   0.289   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.959  -1.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.419  -1.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.301   0.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.430   1.632   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.654   0.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.298   1.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.291  -0.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.723  -2.378   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.263  -2.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.050   1.613   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.274   0.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   21   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
CONECT   29   12   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0259520
HETATM    1  C1  UNL     1       7.660  -1.745  -0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.831  -0.503  -0.891  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.946   0.602  -0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.469   0.481  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.764  -0.559   0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.284  -0.596  -0.026  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.515   0.601   0.372  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.806   1.017   1.808  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.680   1.766  -0.539  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.029   0.275   0.318  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.260   0.327   1.450  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.127   0.083   1.379  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.816   0.162   2.570  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.200   0.475   3.793  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.754  -0.211   0.201  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.130  -0.590   0.078  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.010  -0.691   1.224  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.319  -0.887   0.968  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.265  -1.528   1.895  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.686  -1.932   3.097  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.778  -0.432  -0.380  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.941  -1.136  -1.462  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.866  -0.132  -1.173  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.018   0.809  -0.732  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.623   1.721   0.407  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.586   1.483  -1.946  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.923  -0.255  -0.923  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.426  -0.548  -2.173  1.00  0.00           O  
HETATM   29  C26 UNL     1      -0.707  -0.623  -3.371  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.440  -0.016  -0.866  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.688  -2.098   0.214  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.198  -2.581  -0.632  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.130  -1.619   0.880  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.827  -0.723  -1.990  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.896  -0.136  -0.722  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.221   1.575  -1.041  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.131   0.891   0.594  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.187   0.380  -1.730  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.084   1.496  -0.270  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.099  -1.604  -0.234  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.058  -0.530   1.195  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.078  -0.762  -1.132  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.867  -1.551   0.434  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.608   0.229   2.532  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.298   1.977   1.975  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.910   1.288   1.786  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.155   1.529  -1.514  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.164   2.643  -0.085  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.649   2.192  -0.844  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.688   0.561   2.420  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.934   0.712   4.587  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.633   1.449   3.661  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.489  -0.271   4.163  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.030  -1.770  -0.218  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.725  -0.641   2.236  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.779  -2.378   1.365  1.00  0.00           H  
HETATM   57  H27 UNL     1      -7.069  -0.802   2.138  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.078  -2.733   2.931  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.855  -0.435  -0.568  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.728  -2.191  -1.266  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.421  -0.942  -2.446  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.302   0.301  -1.974  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.523   1.811   0.388  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.075   1.484   1.369  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.020   2.748   0.132  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.664   1.275  -2.091  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.036   1.207  -2.892  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.542   2.606  -1.826  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.066   0.272  -3.474  1.00  0.00           H  
HETATM   70  H40 UNL     1      -1.455  -0.676  -4.208  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.044  -1.535  -3.403  1.00  0.00           H  
HETATM   72  H42 UNL     1       1.025  -0.065  -1.773  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   11   11   30
CONECT   11   12   50
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   51   52   53
CONECT   15   16   27
CONECT   16   17   23   54
CONECT   17   18   18   55
CONECT   18   19   21
CONECT   19   20   56   57
CONECT   20   58
CONECT   21   22   24   59
CONECT   22   23   60   61
CONECT   23   24   62
CONECT   24   25   26
CONECT   25   63   64   65
CONECT   26   66   67   68
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   69   70   71
CONECT   30   72
END

HMDB0242225
     RDKit          3D
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bic...
 72 74  0  0  0  0  0  0  0  0999 V2000
    7.0662    2.7628    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.4068    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.3216    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.0364    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.3646    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.7506    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.2650    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.6911    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.5148   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.5798    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.5985    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.9950    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -1.0398    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.7228    3.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.3068    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.2666   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.6100    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    1.0543    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    0.7698    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    1.9827    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.8875   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    2.6195   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    1.3197   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    1.1514   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -0.2584   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    1.9175   -2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.2683   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    0.3759   -2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.4035   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.8973   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    3.4637    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    2.6272    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    3.1199   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.2620   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.5746    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    1.4218    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.1680    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.7749    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.1344    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.2958   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.3455    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -1.8590    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.4293    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -4.4232    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.6339    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -3.9868    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -3.3551   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.6694   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -2.7678   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.1101    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.1723    3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.6203    4.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -2.7927    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -0.6739   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.5862    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.1890    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318    0.2199    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    1.9370    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    2.5491   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    2.7652    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    3.5038   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.5474   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.6439   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.9195   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -0.2016   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    1.9891   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    1.2932   -3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    2.8929   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.7472   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -0.6066   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.1590   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.8514   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 10  1  0
 23 16  1  0
 24 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
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 14 52  1  0
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 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₃

Average Molecular Weight

414.63

Monoisotopic Molecular Weight

414.313395212

IUPAC Name

{4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

Traditional Name

{4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO)C3CC2C3(C)C)C(OC)=C1

InChI Identifier

InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3

InChI Key

CFMRIVODIXTERW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Pinane monoterpenoid
M-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
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	7.82	ALOGPS
logP	6.39	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.74 m³·mol⁻¹	ChemAxon
Polarizability	50.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.459	30932474
DeepCCS	[M-H]-	219.914	30932474
DeepCCS	[M-2H]-	254.392	30932474
DeepCCS	[M+Na]+	229.649	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	205.5	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	213.5	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.	8.79 minutes	32390414
Predicted by Siyang on May 30, 2022	24.1544 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1	2830.1	Semi standard non polar	33892256
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1	2848.3	Standard non polar	33892256
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1	3217.8	Standard polar	33892256
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1	3064.0	Semi standard non polar	33892256
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1	3061.2	Standard non polar	33892256
((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1	CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1	3326.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6229000000-481e8543433f64114d02	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 10V, Positive-QTOF	splash10-014i-0044900000-e8da559eb43d891f7473	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 20V, Positive-QTOF	splash10-00xs-9265300000-7b298cdfcf60ea37070d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 40V, Positive-QTOF	splash10-00sr-8910000000-c02ae3085bd4b2e0b4f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 10V, Negative-QTOF	splash10-03di-0000900000-382bbcadd43c6789b832	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 20V, Negative-QTOF	splash10-03di-0100900000-82bb3e7f814fdcddd7e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 40V, Negative-QTOF	splash10-02ta-0449000000-6962ddd8d44c5283aa32	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

19599088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20764337

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 ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol (HMDB0242225)

MOL for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

3D MOL for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

3D SDF for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

3D-SDF for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

PDB for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

3D PDB for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

SMILES for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

INCHI for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

Structure for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

3D Structure for HMDB0242225 (((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra