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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:02:45 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038709

Secondary Accession Numbers

HMDB38709

Metabolite Identification

Common Name

8,13-Abietadien-18-al

Description

8,13-Abietadien-18-al belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 8,13-Abietadien-18-al.

Structure

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

HMDB0038709
     RDKit          3D
8,13-Abietadien-18-al
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.7063    1.0386    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.5019    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.3931    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.3839    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.7627   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.8279   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.2708   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    1.5361   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.6077    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0957   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.1350   -2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    1.3476   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.0139   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.1575    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.7792    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.0468    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.1890    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.8205    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -1.0965   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.3408   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.1329   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    0.9742    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.4597    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.0907    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.5182    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.8665    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    2.3255    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    1.5457   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.6560   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.5406   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.4452   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.4967   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    1.7628    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    0.5531   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.0309   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -1.1668   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.0380   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9056   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.5073   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.9762    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.4662    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.7665    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.8080    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.4850    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8476    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.8897    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.3383   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.8416    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -3.1279   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.1620   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -2.9730   -1.0444 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  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  9  4  1  0
 19 10  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061310352D          

 21 23  0  0  0  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038709

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3

> <INCHI_KEY>
MDWQSNIQXHNTCK-UHFFFAOYSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49926059353054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.7502909833333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.09738789241004

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
90.02219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038709
     RDKit          3D
8,13-Abietadien-18-al
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.7063    1.0386    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.5019    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.3931    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.3839    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.7627   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.8279   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.2708   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    1.5361   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.6077    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0957   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.1350   -2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    1.3476   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.0139   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.1575    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.7792    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.0468    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.1890    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.8205    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -1.0965   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.3408   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.1329   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    0.9742    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.4597    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.0907    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.5182    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.8665    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    2.3255    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    1.5457   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.6560   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.5406   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.4452   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.4967   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    1.7628    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    0.5531   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.0309   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -1.1668   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.0380   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9056   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.5073   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.9762    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.4662    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.7665    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.8080    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.4850    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8476    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.8897    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.3383   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.8416    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -3.1279   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.1620   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -2.9730   -1.0444 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  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  9  4  1  0
 19 10  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.499   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   10   11                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10    5   19                                                       
CONECT   11    5   20                                                       
CONECT   12   15   16                                                       
CONECT   13   19   21                                                       
CONECT   14    1    2   15                                                  
CONECT   15    6   12   14                                                  
CONECT   16    7   12   17                                                  
CONECT   17    8   16   20                                                  
CONECT   18    9   19   20                                                  
CONECT   19    3   10   13   18                                             
CONECT   20    4   11   17   18                                             
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0038709
HETATM    1  C1  UNL     1       3.706   1.039   2.329  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.876   0.502   0.922  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.825   1.393   0.167  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.558   0.384   0.247  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.053  -0.763  -0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.746  -0.828  -0.836  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.029   0.271  -1.035  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.769   1.536  -1.081  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.759   1.608   0.046  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.429   0.096  -1.193  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.673  -0.135  -2.691  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.190   1.348  -0.823  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.483   1.014  -0.119  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.315   0.158   1.095  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.132  -0.779   1.035  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.516  -2.047   1.765  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.993  -0.189   1.737  1.00  0.00           C  
HETATM   18  O1  UNL     1      -0.109  -0.821   2.291  1.00  0.00           O  
HETATM   19  C18 UNL     1      -1.885  -1.097  -0.426  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.094  -2.341  -0.584  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.214  -2.133  -1.287  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.704   0.974   2.817  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.959   0.460   2.894  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.392   2.091   2.306  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.309  -0.518   1.028  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.813   0.866   0.071  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.029   2.325   0.729  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.450   1.546  -0.845  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.625  -1.656  -0.019  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.370   1.541  -2.038  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.149   2.445  -1.035  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.436   2.497  -0.110  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.192   1.763   1.014  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.446   0.553  -3.090  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.765   0.031  -3.289  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.102  -1.167  -2.846  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.644   2.038  -0.175  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.446   1.906  -1.744  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.132   0.507  -0.867  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.945   1.976   0.200  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.227  -0.466   1.229  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.245   0.766   2.029  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.289  -1.808   2.537  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.659  -2.485   2.326  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.861  -2.848   1.065  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.901   0.890   1.786  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.924  -1.338  -0.825  1.00  0.00           H  
HETATM   48  H27 UNL     1      -0.849  -2.842   0.380  1.00  0.00           H  
HETATM   49  H28 UNL     1      -1.630  -3.128  -1.179  1.00  0.00           H  
HETATM   50  H29 UNL     1       0.031  -2.162  -2.380  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.891  -2.973  -1.044  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5    5    9
CONECT    5    6   29
CONECT    6    7    7   21
CONECT    7    8   10
CONECT    8    9   30   31
CONECT    9   32   33
CONECT   10   11   12   19
CONECT   11   34   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   17   19
CONECT   16   43   44   45
CONECT   17   18   18   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   50   51
END

HMDB0038709
     RDKit          3D
8,13-Abietadien-18-al
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.7063    1.0386    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.5019    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.3931    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.3839    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.7627   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.8279   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.2708   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    1.5361   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.6077    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.0957   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.1350   -2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    1.3476   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.0139   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.1575    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.7792    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.0468    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.1890    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.8205    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -1.0965   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.3408   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.1329   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    0.9742    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.4597    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.0907    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.5182    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    0.8665    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    2.3255    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    1.5457   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.6560   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.5406   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.4452   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.4967   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    1.7628    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    0.5531   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.0309   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -1.1668   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.0380   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9056   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.5073   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.9762    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.4662    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.7665    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.8080    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.4850    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8476    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.8897    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.3383   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.8416    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -3.1279   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.1620   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -2.9730   -1.0444 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  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  9  4  1  0
 19 10  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Palustral	HMDB

Chemical Formula

C₂₀H₃₀O

Average Molecular Weight

286.4516

Monoisotopic Molecular Weight

286.229665582

IUPAC Name

1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde

Traditional Name

7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

CAS Registry Number

13508-03-7

SMILES

CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2

InChI Identifier

InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3

InChI Key

MDWQSNIQXHNTCK-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD-8716 )
an aldehyde (CPD-8716 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038709)
Cell membrane (HMDB: HMDB0038709)

Cellular substructure

Extracellular (HMDB: HMDB0038709)
Membrane (HMDB: HMDB0038709)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038709)

Source

Endogenous

Endogenous (HMDB: HMDB0038709)

Plant

Plant (HMDB: HMDB0038709)

Animal

Animal (HMDB: HMDB0038709)

Exogenous

Food

Food (HMDB: HMDB0038709)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038709)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038709)

Cellular process

Cell signaling (HMDB: HMDB0038709)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038709)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038709)

Nutrient

Nutrient (HMDB: HMDB0038709)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038709)

Emulsifier (HMDB: HMDB0038709)

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	0.015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0051 g/L	ALOGPS
logP	5.23	ALOGPS
logP	4.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.02 m³·mol⁻¹	ChemAxon
Polarizability	35.5 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]+	166.955	31661259
DarkChem	[M-H]-	164.481	31661259
DeepCCS	[M+H]+	176.162	30932474
DeepCCS	[M-H]-	173.804	30932474
DeepCCS	[M-2H]-	206.748	30932474
DeepCCS	[M+Na]+	182.255	30932474
AllCCS	[M+H]+	173.4	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,13-Abietadien-18-al	CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2	3016.8	Standard polar	33892256
8,13-Abietadien-18-al	CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2	2286.4	Standard non polar	33892256
8,13-Abietadien-18-al	CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2	2263.0	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 - 8,13-Abietadien-18-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0290000000-32c92bcf0b47201ef20e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,13-Abietadien-18-al 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 - 8,13-Abietadien-18-al 10V, Positive-QTOF	splash10-000i-0090000000-0740ecb64bb5d4c5957d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 20V, Positive-QTOF	splash10-00kr-1290000000-c21b6d33453004e6e7b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 40V, Positive-QTOF	splash10-066r-3490000000-2d96fd979911c2c13723	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 10V, Negative-QTOF	splash10-000i-0090000000-a177981d52a18ba22f1d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 20V, Negative-QTOF	splash10-000i-0090000000-123325f899f4770f84d1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 40V, Negative-QTOF	splash10-066r-2090000000-e3ff97efc53eb1f3568f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 10V, Negative-QTOF	splash10-000i-0090000000-9414264daccf69560d4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 20V, Negative-QTOF	splash10-000i-0090000000-9414264daccf69560d4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 40V, Negative-QTOF	splash10-000i-0090000000-3401081ed44783b670ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 10V, Positive-QTOF	splash10-0aor-0090000000-a75162524f6dd8d96b13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 20V, Positive-QTOF	splash10-0aor-0490000000-da491a83e1ee8f0ef443	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,13-Abietadien-18-al 40V, Positive-QTOF	splash10-000i-6940000000-e6c9ac2741cd49eacae9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB018117

KNApSAcK ID

C00053624

Chemspider ID

24785247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14241162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870711

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 8,13-Abietadien-18-al (HMDB0038709)

MOL for HMDB0038709 (8,13-Abietadien-18-al)

3D MOL for HMDB0038709 (8,13-Abietadien-18-al)

3D SDF for HMDB0038709 (8,13-Abietadien-18-al)

3D-SDF for HMDB0038709 (8,13-Abietadien-18-al)

PDB for HMDB0038709 (8,13-Abietadien-18-al)

3D PDB for HMDB0038709 (8,13-Abietadien-18-al)

SMILES for HMDB0038709 (8,13-Abietadien-18-al)

INCHI for HMDB0038709 (8,13-Abietadien-18-al)

Structure for HMDB0038709 (8,13-Abietadien-18-al)

3D Structure for HMDB0038709 (8,13-Abietadien-18-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra