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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:02:05 UTC

Update Date

2021-09-23 22:02:06 UTC

HMDB ID

HMDB0302948

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Selin-11-en-4-ol

Description

(1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review very few articles have been published on (1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol.

Structure

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

HMDB0302948
     RDKit          3D
Selin-11-en-4-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.2933    1.5617   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.2755   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6583   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.1976   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.1153    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.9284    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.0740    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.3227   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.4624    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.6534    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.6650   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.2331    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930    2.6201    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.4208    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.3412    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.9031   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.3460   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.9239   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.3181   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.6252   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8992    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.8968   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.8388    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.5986    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.7868    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.3033    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -1.6073   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.5050   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.2632   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.4154    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -2.5306    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.2222   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.4483    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.6839   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    1.3940    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    2.6335   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.0331    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    3.2731    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0619    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.2723    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    1.3384   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.6904    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241221362D          

 16 17  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  6  0  0  0
 11 15  1  1  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302948

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)CCC[C@@](C)(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12?,13?,14?,15-/m1/s1

> <INCHI_KEY>
DPQYOKVMVCQHMY-MLGYPOCJSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43603576896357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6096816480000014

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4615436652577537

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.2845

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-octahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302948
     RDKit          3D
Selin-11-en-4-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.2933    1.5617   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.2755   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6583   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.1976   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.1153    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.9284    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.0740    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.3227   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.4624    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.6534    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.6650   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.2331    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930    2.6201    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.4208    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.3412    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.9031   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.3460   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.9239   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.3181   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.6252   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8992    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.8968   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.8388    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.5986    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.7868    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.3033    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -1.6073   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.5050   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.2632   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.4154    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -2.5306    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.2222   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.4483    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.6839   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    1.3940    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    2.6335   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.0331    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    3.2731    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0619    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.2723    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    1.3384   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.6904    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.058  -4.440   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.612  -4.440   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   15                                             
CONECT   12   11    7   13                                                  
CONECT   13   12    4                                                       
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0302948
HETATM    1  C1  UNL     1       3.293   1.562  -0.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.075   0.276  -0.671  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.229  -0.658  -0.793  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.707  -0.198  -0.357  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.647  -1.115   0.853  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.356  -1.928   0.695  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.770  -1.074   0.132  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.019  -1.323  -1.308  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.059  -1.462   0.869  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.215  -0.653   0.392  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.875   0.665  -0.208  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.679   1.233   0.544  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.393   2.620   0.009  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.153   1.421   1.861  1.00  0.00           O  
HETATM   15  C14 UNL     1      -0.487   0.341   0.525  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.682   0.903  -0.254  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.559   2.346  -0.789  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.313   1.924  -1.077  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.961  -0.318  -1.565  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.811  -1.625  -1.198  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.701  -0.899   0.163  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.458  -0.897  -1.217  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.473  -1.839   0.747  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.712  -0.599   1.806  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.495  -2.787   0.026  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.062  -2.303   1.703  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.090  -1.607  -1.539  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.770  -0.505  -1.992  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.462  -2.263  -1.600  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.870  -1.415   1.948  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.238  -2.531   0.579  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.884  -1.222  -0.300  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.865  -0.448   1.293  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.741   0.684  -1.289  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.713   1.394   0.004  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.350   2.633  -1.097  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.490   3.033   0.488  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.242   3.273   0.302  1.00  0.00           H  
HETATM   39  H23 UNL     1      -1.581   2.062   2.352  1.00  0.00           H  
HETATM   40  H24 UNL     1      -0.117   0.272   1.594  1.00  0.00           H  
HETATM   41  H25 UNL     1       0.406   1.338  -1.212  1.00  0.00           H  
HETATM   42  H26 UNL     1       1.124   1.690   0.425  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   16   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   15
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39
CONECT   15   16   40
CONECT   16   41   42
END

HMDB0302948
     RDKit          3D
Selin-11-en-4-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.2933    1.5617   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.2755   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6583   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.1976   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -1.1153    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.9284    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.0740    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.3227   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.4624    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.6534    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.6650   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.2331    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930    2.6201    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.4208    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.3412    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.9031   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.3460   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.9239   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.3181   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.6252   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8992    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.8968   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.8388    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.5986    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.7868    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.3033    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -1.6073   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.5050   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.2632   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.4154    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -2.5306    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.2222   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.4483    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.6839   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    1.3940    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    2.6335   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.0331    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    3.2731    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0619    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.2723    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    1.3384   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.6904    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol

Traditional Name

(1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-octahydronaphthalen-1-ol

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(C)CCC[C@@](C)(O)C2C1

InChI Identifier

InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12?,13?,14?,15-/m1/s1

InChI Key

DPQYOKVMVCQHMY-MLGYPOCJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302948)

Food

Herb and spice

Herb

Common oregano (FooDB: FOOD00124)
Common sage (FooDB: FOOD00165)

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	4.04	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.28 m³·mol⁻¹	ChemAxon
Polarizability	27.44 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	154.148	32859911
AllCCS	[M+H-H2O]+	150.389	32859911
AllCCS	[M+Na]+	158.649	32859911
AllCCS	[M+NH4]+	157.642	32859911
AllCCS	[M-H]-	161.396	32859911
AllCCS	[M+Na-2H]-	162.053	32859911
AllCCS	[M+HCOO]-	162.882	32859911
DeepCCS	[M+H]+	156.146	30932474
DeepCCS	[M-H]-	153.788	30932474
DeepCCS	[M-2H]-	186.986	30932474
DeepCCS	[M+Na]+	162.239	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.528 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2239.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	437.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	208.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	684.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	739.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1293.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1435.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	453.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	532.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 10V, Positive-QTOF	splash10-0ab9-0290000000-515e361ceae5305e15db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 20V, Positive-QTOF	splash10-0avi-3960000000-f075fe12795f34215736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 40V, Positive-QTOF	splash10-00kr-9800000000-d8c13948903783fe948c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 10V, Negative-QTOF	splash10-00di-0090000000-4b7f73ad51a23817385c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 20V, Negative-QTOF	splash10-00di-0090000000-69ca27ed1fb37ce23d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 40V, Negative-QTOF	splash10-0a4i-2950000000-fbc551da006eb22acc4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 10V, Positive-QTOF	splash10-03k9-0950000000-1689ad32a5cb7766ef4e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 20V, Positive-QTOF	splash10-0avi-4920000000-a752f8418e4da3e3a384	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 40V, Positive-QTOF	splash10-014i-9000000000-0179a20820160aaa907f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 20V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selin-11-en-4-ol 40V, Negative-QTOF	splash10-00di-0190000000-4d44a5ff2cab107f9375	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007011

KNApSAcK ID

Not Available

Chemspider ID

4933838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428433

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 Selin-11-en-4-ol (HMDB0302948)

MOL for HMDB0302948 (Selin-11-en-4-ol)

3D MOL for HMDB0302948 (Selin-11-en-4-ol)

3D SDF for HMDB0302948 (Selin-11-en-4-ol)

3D-SDF for HMDB0302948 (Selin-11-en-4-ol)

PDB for HMDB0302948 (Selin-11-en-4-ol)

3D PDB for HMDB0302948 (Selin-11-en-4-ol)

SMILES for HMDB0302948 (Selin-11-en-4-ol)

INCHI for HMDB0302948 (Selin-11-en-4-ol)

Structure for HMDB0302948 (Selin-11-en-4-ol)

3D Structure for HMDB0302948 (Selin-11-en-4-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra