Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:33:44 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059863

Secondary Accession Numbers

HMDB59863

Metabolite Identification

Common Name

1,10-Oxidocalamenene

Description

1,10-Oxidocalamenene 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 1,10-Oxidocalamenene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0059863
     RDKit          3D
1,10-Oxidocalamenene
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2418    1.0272    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.3959    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9207   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.5339   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8191   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.5086    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.1202    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1494    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.2805    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1529    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -1.2881   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.6977   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.3791   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.0115   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.8118   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.4868   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.6603   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    2.1149   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.8019    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.4832   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -2.5560   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.1416    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.1919    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.2497    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6985    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -1.3557    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.8741    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -2.9431   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.7819   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -3.4525   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    2.8730   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7242   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.4314   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    2.5162    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.8434    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.4415   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 13 14  1  0
  8 14  1  0
  8  9  1  0
  8  6  1  0
  8 23  1  0
 11 10  1  0
 11  5  1  0
 11 12  1  0
 14 15  1  0
 14 16  1  0
  9 10  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
  6  5  2  0
  6  7  1  0
  5  4  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
  7  2  2  0
  7 22  1  0
  4  3  2  0
  4 21  1  0
  2  3  1  0
  2  1  1  0
  3 20  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END


  Mrv0541 03071314332D          

 17 19  0  0  0  0            999 V2000
   -2.0611   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2349   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  1  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 17  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059863

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](C)(OC1(C)C)C1=C2C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12-,15-/m0/s1

> <INCHI_KEY>
RWNMGACJGXHHHN-WFASDCNBSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.3187

> <EXACT_MASS>
216.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12974314860188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8S)-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0²,⁷]dodeca-2(7),3,5-triene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.7758364876666675

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240011096245492

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.6823

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S)-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0²,⁷]dodeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059863
     RDKit          3D
1,10-Oxidocalamenene
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2418    1.0272    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.3959    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9207   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.5339   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8191   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.5086    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.1202    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1494    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.2805    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1529    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -1.2881   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.6977   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.3791   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.0115   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.8118   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.4868   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.6603   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    2.1149   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.8019    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.4832   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -2.5560   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.1416    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.1919    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.2497    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6985    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -1.3557    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.8741    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -2.9431   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.7819   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -3.4525   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    2.8730   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7242   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.4314   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    2.5162    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.8434    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.4415   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 13 14  1  0
  8 14  1  0
  8  9  1  0
  8  6  1  0
  8 23  1  0
 11 10  1  0
 11  5  1  0
 11 12  1  0
 14 15  1  0
 14 16  1  0
  9 10  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
  6  5  2  0
  6  7  1  0
  5  4  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
  7  2  2  0
  7 22  1  0
  4  3  2  0
  4 21  1  0
  2  3  1  0
  2  1  1  0
  3 20  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      -3.847  -2.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.431  -1.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.641  -2.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.015  -4.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.202  -4.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.774  -5.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.793  -0.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.250  -1.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.206  -1.968   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.419  -2.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.222  -2.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.723  -1.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.438  -4.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.101  -2.506   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.989  -3.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.386  -3.930   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       2.706  -3.070   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    6   10                                                       
CONECT    6    5   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9   10   11                                                       
CONECT   10    1    5    9                                                  
CONECT   11    9   12   13                                                  
CONECT   12    7   11   14   17                                             
CONECT   13    6   11   15                                                  
CONECT   14    2    3   12   16                                             
CONECT   15    4    8   13   16                                             
CONECT   16   14   15                                                       
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0059863
HETATM    1  C1  UNL     1      -4.242   1.027   0.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.891   0.396   0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.758  -0.921  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.503  -1.534  -0.496  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.381  -0.819  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.524   0.509   0.363  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.770   1.120   0.427  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.797   1.149   0.749  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.333   0.281   1.907  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.585  -1.153   1.390  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.065  -1.288  -0.065  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.303  -2.698  -0.598  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.836  -0.379  -0.893  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.744   1.012  -0.485  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.233   1.812  -1.695  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.172   1.487  -0.175  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.881   0.660  -0.732  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.176   2.115  -0.033  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.723   0.802   1.035  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.634  -1.483  -0.749  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.427  -2.556  -0.852  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.862   2.142   0.783  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.669   2.192   1.059  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.608   0.250   2.731  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.253   0.699   2.329  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.662  -1.356   1.423  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.095  -1.874   2.055  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.372  -2.943  -0.580  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.987  -2.782  -1.644  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.768  -3.453  -0.013  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.118   2.873  -1.452  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.928   1.724  -2.539  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.275   1.431  -2.064  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.178   2.516   0.197  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.668   0.843   0.558  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.799   1.442  -1.073  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    7    7
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   22
CONECT    8    9   14   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   14
CONECT   14   15   16
CONECT   15   31   32   33
CONECT   16   34   35   36
END

HMDB0059863
     RDKit          3D
1,10-Oxidocalamenene
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2418    1.0272    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.3959    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9207   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.5339   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8191   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.5086    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.1202    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1494    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.2805    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1529    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -1.2881   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.6977   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.3791   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.0115   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.8118   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.4868   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.6603   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    2.1149   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.8019    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.4832   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -2.5560   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.1416    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.1919    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.2497    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6985    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -1.3557    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.8741    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -2.9431   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.7819   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -3.4525   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    2.8730   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.7242   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.4314   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    2.5162    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.8434    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.4415   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 13 14  1  0
  8 14  1  0
  8  9  1  0
  8  6  1  0
  8 23  1  0
 11 10  1  0
 11  5  1  0
 11 12  1  0
 14 15  1  0
 14 16  1  0
  9 10  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
  6  5  2  0
  6  7  1  0
  5  4  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
  7  2  2  0
  7 22  1  0
  4  3  2  0
  4 21  1  0
  2  3  1  0
  2  1  1  0
  3 20  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O

Average Molecular Weight

216.3187

Monoisotopic Molecular Weight

216.151415262

IUPAC Name

(1S,8S)-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0²,⁷]dodeca-2(7),3,5-triene

Traditional Name

(1S,8S)-4,8,10,10-tetramethyl-9-oxatricyclo[6.2.2.0²,⁷]dodeca-2(7),3,5-triene

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@](C)(OC1(C)C)C1=C2C=C(C)C=C1

InChI Identifier

InChI=1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12-,15-/m0/s1

InChI Key

RWNMGACJGXHHHN-WFASDCNBSA-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

2-benzopyran
Tetralin
Isochromane
Benzopyran
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059863)

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
Water Solubility	0.0014 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.68 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	151.267	31661259
DarkChem	[M-H]-	149.384	31661259
DeepCCS	[M-2H]-	190.221	30932474
DeepCCS	[M+Na]+	165.399	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	158.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,10-Oxidocalamenene	[H][C@@]12CC[C@](C)(OC1(C)C)C1=C2C=C(C)C=C1	1929.1	Standard polar	33892256
1,10-Oxidocalamenene	[H][C@@]12CC[C@](C)(OC1(C)C)C1=C2C=C(C)C=C1	1512.5	Standard non polar	33892256
1,10-Oxidocalamenene	[H][C@@]12CC[C@](C)(OC1(C)C)C1=C2C=C(C)C=C1	1572.5	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 - 1,10-Oxidocalamenene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3490000000-d170f817d49d5e4c3500	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Oxidocalamenene 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 - 1,10-Oxidocalamenene 10V, Positive-QTOF	splash10-014i-0090000000-fa7381a6d3af20b9dacf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Oxidocalamenene 20V, Positive-QTOF	splash10-014i-0090000000-b0034f3221d930d32560	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Oxidocalamenene 40V, Positive-QTOF	splash10-0udi-9330000000-d4366cdedb6cad903291	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Oxidocalamenene 10V, Negative-QTOF	splash10-014i-0090000000-b498d6e31e4586934f66	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Oxidocalamenene 20V, Negative-QTOF	splash10-014i-0090000000-a64dc7ea260056cfab75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Oxidocalamenene 40V, Negative-QTOF	splash10-00kb-0940000000-72627e41407b4ffd7fed	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91746477

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

Not Available

Showing metabocard for 1,10-Oxidocalamenene (HMDB0059863)

MOL for HMDB0059863 (1,10-Oxidocalamenene)

3D MOL for HMDB0059863 (1,10-Oxidocalamenene)

3D SDF for HMDB0059863 (1,10-Oxidocalamenene)

3D-SDF for HMDB0059863 (1,10-Oxidocalamenene)

PDB for HMDB0059863 (1,10-Oxidocalamenene)

3D PDB for HMDB0059863 (1,10-Oxidocalamenene)

SMILES for HMDB0059863 (1,10-Oxidocalamenene)

INCHI for HMDB0059863 (1,10-Oxidocalamenene)

Structure for HMDB0059863 (1,10-Oxidocalamenene)

3D Structure for HMDB0059863 (1,10-Oxidocalamenene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra