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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:16:47 UTC

Update Date

2021-09-23 20:16:52 UTC

HMDB ID

HMDB0302739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dehydroabietane

Description

Dehydroabietane is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Dehydroabietane can be found in lemon balm, which makes dehydroabietane a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302739
     RDKit          3D
Dehydroabietane
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3312    0.0547    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.1770   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    1.0565   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.3689   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -1.5061   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.6339   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.6991   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4371    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.5715    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.5076    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.5078    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.4935   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.4848   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.9688   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0209   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.1956    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.3439    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -1.1985    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.8265   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.9500   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    1.1301    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.5631    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -0.1719    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.0425   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    0.8263   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.3777   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.8484   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -2.2823   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.5344   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.4655    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    1.4183    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.4754    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    2.5496    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.3210    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.8431   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    2.5466   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    2.3334    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    1.9714   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.2774   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -0.7951   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.8030   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.5631    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.5312    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.3115    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.4590    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.4983    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.1975    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -2.1315   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.9221   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -2.8950   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 19 12  1  0
 19  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END


  Mrv0541 02241221292D          

 20 22  0  0  0  0            999 V2000
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302739

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3

> <INCHI_KEY>
QUUCYKKMFLJLFS-UHFFFAOYSA-N

> <FORMULA>
C20H30

> <MOLECULAR_WEIGHT>
270.4522

> <EXACT_MASS>
270.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79128032043706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.557072129

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
87.72679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302739
     RDKit          3D
Dehydroabietane
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3312    0.0547    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.1770   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    1.0565   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.3689   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -1.5061   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.6339   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.6991   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4371    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.5715    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.5076    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.5078    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.4935   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.4848   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.9688   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0209   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.1956    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.3439    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -1.1985    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.8265   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.9500   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    1.1301    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.5631    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -0.1719    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.0425   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    0.8263   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.3777   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.8484   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -2.2823   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.5344   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.4655    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    1.4183    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.4754    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    2.5496    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.3210    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.8431   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    2.5466   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    2.3334    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    1.9714   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.2774   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -0.7951   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.8030   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.5631    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.5312    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.3115    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.4590    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.4983    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.1975    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -2.1315   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.9221   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -2.8950   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 19 12  1  0
 19  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  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       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12   17                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15   16                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17    7                                                            
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0302739
HETATM    1  C1  UNL     1       5.331   0.055   0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.729  -0.177  -0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.068   1.057  -1.297  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.253  -0.369  -0.376  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.674  -1.506  -0.895  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.305  -1.634  -0.786  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.484  -0.699  -0.192  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.074   0.437   0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.440   0.571   0.219  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.291   1.508   0.985  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.144   1.508   0.651  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.595   0.494  -0.351  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.119   0.485  -0.251  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.506   1.969  -0.104  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.768   0.021  -1.522  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.627  -0.196   0.971  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.850  -1.344   1.476  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.354  -1.198   1.368  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.973  -0.827  -0.070  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.435  -1.950  -0.935  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.224   1.130   1.131  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.835  -0.563   1.686  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.416  -0.172   0.835  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.155  -1.043  -0.973  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.065   0.826  -2.365  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.091   1.378  -0.964  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.335   1.848  -1.018  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.284  -2.282  -1.379  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.870  -2.534  -1.200  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.900   1.465   0.627  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.487   1.418   2.083  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.799   2.475   0.696  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.422   2.550   0.316  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.727   1.321   1.593  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.347   0.843  -1.370  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.053   2.547  -0.906  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.360   2.333   0.909  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.622   1.971  -0.279  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.061  -0.277  -2.311  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.493  -0.795  -1.250  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.425   0.803  -2.000  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.669  -0.563   0.734  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.796   0.531   1.819  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.201  -2.312   1.034  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.065  -1.459   2.581  1.00  0.00           H  
HETATM   46  H26 UNL     1      -0.957  -0.498   2.101  1.00  0.00           H  
HETATM   47  H27 UNL     1      -0.906  -2.198   1.553  1.00  0.00           H  
HETATM   48  H28 UNL     1      -2.539  -2.131  -0.886  1.00  0.00           H  
HETATM   49  H29 UNL     1      -1.097  -1.922  -1.970  1.00  0.00           H  
HETATM   50  H30 UNL     1      -1.001  -2.895  -0.488  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5    5    9
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   19
CONECT    8    9    9   10
CONECT    9   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   19   35
CONECT   13   14   15   16
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20
CONECT   20   48   49   50
END

HMDB0302739
     RDKit          3D
Dehydroabietane
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.3312    0.0547    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.1770   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    1.0565   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.3689   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -1.5061   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.6339   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.6991   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4371    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.5715    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.5076    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.5078    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.4935   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.4848   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.9688   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0209   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.1956    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.3439    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -1.1985    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.8265   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.9500   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    1.1301    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.5631    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -0.1719    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.0425   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    0.8263   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.3777   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.8484   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -2.2823   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.5344   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.4655    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    1.4183    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.4754    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    2.5496    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.3210    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.8431   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    2.5466   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    2.3334    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    1.9714   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.2774   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -0.7951   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.8030   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.5631    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.5312    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.3115    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.4590    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.4983    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.1975    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -2.1315   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.9221   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -2.8950   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 19 12  1  0
 19  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀

Average Molecular Weight

270.4522

Monoisotopic Molecular Weight

270.23475096

IUPAC Name

1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

Traditional Name

7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C2C(CCC3C(C)(C)CCCC23C)=C1

InChI Identifier

InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3

InChI Key

QUUCYKKMFLJLFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Benzenoid
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD-8721 )

Ontology

Not Available

Lemon balm (FooDB: FOOD00108)

Process

Not Available

Role

Biological role

anti bacterial (HMDB: HMDB0302739)
cytostatic (HMDB: HMDB0302739)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0302739)

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	7.07	ALOGPS
logP	6.56	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.73 m³·mol⁻¹	ChemAxon
Polarizability	34.79 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	167.45	32859911
AllCCS	[M+H-H2O]+	164.053	32859911
AllCCS	[M+Na]+	171.511	32859911
AllCCS	[M+NH4]+	170.603	32859911
AllCCS	[M-H]-	180.305	32859911
AllCCS	[M+Na-2H]-	180.527	32859911
AllCCS	[M+HCOO]-	180.905	32859911
DeepCCS	[M-2H]-	207.934	30932474
DeepCCS	[M+Na]+	183.499	30932474

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 - Dehydroabietane 10V, Positive-QTOF	splash10-00di-0190000000-aab74892cfe5696a6188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 20V, Positive-QTOF	splash10-00fr-2790000000-d9f2eddcdfa343eb4e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 40V, Positive-QTOF	splash10-0aou-8890000000-436834e807610808d39c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 10V, Negative-QTOF	splash10-014i-0090000000-9c3f1c6db38fdb0c5d81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 20V, Negative-QTOF	splash10-014i-0090000000-45de79ebd935e3c45ff8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 40V, Negative-QTOF	splash10-0udi-0190000000-8d61f2214ef24f3c57f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 10V, Positive-QTOF	splash10-00di-0090000000-f35ceafb04417b5495d5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 20V, Positive-QTOF	splash10-000i-4960000000-3a22b3df6e8939332893	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 40V, Positive-QTOF	splash10-0159-6910000000-59c43cda48ebfc271b82	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 10V, Negative-QTOF	splash10-014i-0090000000-6e8153dfb4c02b21ea4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 20V, Negative-QTOF	splash10-014i-0090000000-6e8153dfb4c02b21ea4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroabietane 40V, Negative-QTOF	splash10-014i-0090000000-6f9b751bfea64edf449d	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

FDB006011

KNApSAcK ID

C00034167

Chemspider ID

78366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86869

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 Dehydroabietane (HMDB0302739)

MOL for HMDB0302739 (Dehydroabietane)

3D MOL for HMDB0302739 (Dehydroabietane)

3D SDF for HMDB0302739 (Dehydroabietane)

3D-SDF for HMDB0302739 (Dehydroabietane)

PDB for HMDB0302739 (Dehydroabietane)

3D PDB for HMDB0302739 (Dehydroabietane)

SMILES for HMDB0302739 (Dehydroabietane)

INCHI for HMDB0302739 (Dehydroabietane)

Structure for HMDB0302739 (Dehydroabietane)

3D Structure for HMDB0302739 (Dehydroabietane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra