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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:00 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041371

Secondary Accession Numbers

HMDB41371

Metabolite Identification

Common Name

18-Nor-4(19),8,11,13-abietatetraene

Description

18-Nor-4(19),8,11,13-abietatetraene 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 18-Nor-4(19),8,11,13-abietatetraene.

Structure

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

HMDB0041371
     RDKit          3D
18-Nor-4(19),8,11,13-abietatetraene
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.8884   -2.1420    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.0296    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.0950   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.4653   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.2192   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4026   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.7719    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.2889   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    0.5066   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.3838   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.0351    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.0942    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.1752   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.2337   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.1824    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.0633    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.3259    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.4209    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.7008    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -2.4046    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -2.8249    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.6226   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    0.7020    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    1.5711   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.0584   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.9842   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.7757   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.8040    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    2.4372   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.2733    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.7806   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.5678   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3789    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.7901   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -2.0008   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.5791   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    2.0257    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    1.2775    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    1.5068   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.4604    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2875    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.4554    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.4869    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.2732    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.6107    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END


  Mrv0541 05061312372D          

 19 21  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
    1.3184    1.8414    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
    1.3184    0.4125    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
    2.9684    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
    2.5559   -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
    6.2684    0.4125    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
    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
    2.5559    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
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3

> <INCHI_KEY>
ZPQHNIHJSIZREW-UHFFFAOYSA-N

> <FORMULA>
C19H26

> <MOLECULAR_WEIGHT>
254.4097

> <EXACT_MASS>
254.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23677007153056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
5.909379198000001

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.02919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041371
     RDKit          3D
18-Nor-4(19),8,11,13-abietatetraene
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.8884   -2.1420    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.0296    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.0950   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.4653   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.2192   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4026   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.7719    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.2889   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    0.5066   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.3838   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.0351    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.0942    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.1752   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.2337   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.1824    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.0633    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.3259    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.4209    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.7008    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -2.4046    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -2.8249    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.6226   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    0.7020    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    1.5711   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.0584   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.9842   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.7757   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.8040    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    2.4372   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.2733    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.7806   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.5678   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3789    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.7901   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -2.0008   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.5791   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    2.0257    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    1.2775    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    1.5068   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.4604    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2875    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.4554    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.4869    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.2732    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.6107    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  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       2.461   3.437   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       2.461   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   3.437   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       7.851  -0.564   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      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   2.104   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       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   14                                                       
CONECT    7   10   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10    7   18                                                       
CONECT   11    5   19                                                       
CONECT   12   15   16                                                       
CONECT   13    1    2   15                                                  
CONECT   14    3    6   17                                                  
CONECT   15    7   12   13                                                  
CONECT   16    8   12   18                                                  
CONECT   17    9   14   19                                                  
CONECT   18   10   16   19                                                  
CONECT   19    4   11   17   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0041371
HETATM    1  C1  UNL     1      -3.888  -2.142   0.818  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.335  -1.030   0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.172  -0.095  -0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.464   0.465  -1.624  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.984   0.219  -1.642  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.410   0.403  -0.277  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.771   1.772   0.219  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.071   0.289  -0.236  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.881   0.507  -1.305  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.265   0.384  -1.204  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.825   0.035   0.002  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.303  -0.094   0.102  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.776  -1.175  -0.846  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.946   1.234  -0.214  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.002  -0.182   1.074  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.622  -0.063   0.986  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.133  -0.326   2.216  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.613  -0.421   2.062  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.931  -0.701   0.619  1.00  0.00           C  
HETATM   20  H1  UNL     1      -4.919  -2.405   0.640  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.285  -2.825   1.399  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.093  -0.623  -0.830  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.602   0.702   0.238  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.658   1.571  -1.689  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.865   0.058  -2.596  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.561   0.984  -2.358  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.762  -0.776  -2.062  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.588   1.804   0.935  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.023   2.437  -0.632  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.893   2.273   0.724  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.458   0.781  -2.258  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.844   0.568  -2.079  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.602  -0.379   1.132  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.925  -0.790  -1.874  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.037  -2.001  -0.867  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.734  -1.579  -0.450  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.424   2.026   0.360  1.00  0.00           H  
HETATM   38  H19 UNL     1       6.003   1.278   0.048  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.841   1.507  -1.286  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.480  -0.460   2.027  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.258  -1.287   2.641  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.078   0.455   2.977  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.117   0.487   2.447  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.988  -1.273   2.652  1.00  0.00           H  
HETATM   45  H26 UNL     1      -1.319  -1.611   0.345  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   19
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    8   19
CONECT    7   28   29   30
CONECT    8    9    9   16
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   15
CONECT   12   13   14   33
CONECT   13   34   35   36
CONECT   14   37   38   39
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   45
END

HMDB0041371
     RDKit          3D
18-Nor-4(19),8,11,13-abietatetraene
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.8884   -2.1420    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.0296    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.0950   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.4653   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.2192   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4026   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.7719    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.2889   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    0.5066   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.3838   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.0351    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.0942    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.1752   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.2337   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.1824    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.0633    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.3259    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.4209    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.7008    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -2.4046    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -2.8249    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.6226   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    0.7020    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    1.5711   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.0584   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.9842   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.7757   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.8040    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    2.4372   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.2733    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.7806   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.5678   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3789    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.7901   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -2.0008   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.5791   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    2.0257    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    1.2775    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    1.5068   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.4604    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2875    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.4554    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.4869    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.2732    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.6107    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19-nordehydro-4(18)-Abietene	HMDB

Chemical Formula

C₁₉H₂₆

Average Molecular Weight

254.4097

Monoisotopic Molecular Weight

254.203450832

IUPAC Name

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

Traditional Name

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

CAS Registry Number

22478-62-2

SMILES

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

InChI Identifier

InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3

InChI Key

ZPQHNIHJSIZREW-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
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041371)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041371)

Source

Endogenous

Endogenous (HMDB: HMDB0041371)

Animal

Animal (HMDB: HMDB0041371)

Exogenous

Food

Food (HMDB: HMDB0041371)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041371)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041371)

Cellular process

Cell signaling (HMDB: HMDB0041371)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041371)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041371)

Nutrient

Nutrient (HMDB: HMDB0041371)

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	0.013 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	0.00012 g/L	ALOGPS
logP	6.85	ALOGPS
logP	5.91	ChemAxon
logS	-6.3	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	83.03 m³·mol⁻¹	ChemAxon
Polarizability	32.24 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
DarkChem	[M+H]+	163.755	31661259
DarkChem	[M-H]-	164.166	31661259
DeepCCS	[M+H]+	171.514	30932474
DeepCCS	[M-H]-	169.156	30932474
DeepCCS	[M-2H]-	202.042	30932474
DeepCCS	[M+Na]+	177.607	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-Nor-4(19),8,11,13-abietatetraene	CC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC2	2411.3	Standard polar	33892256
18-Nor-4(19),8,11,13-abietatetraene	CC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC2	1949.0	Standard non polar	33892256
18-Nor-4(19),8,11,13-abietatetraene	CC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC2	1991.6	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 - 18-Nor-4(19),8,11,13-abietatetraene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ri-0290000000-6d5b5f7cad3bf99b06c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 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 - 18-Nor-4(19),8,11,13-abietatetraene 10V, Positive-QTOF	splash10-0a4i-0090000000-fb11162c7750d2cbb7a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Positive-QTOF	splash10-0bt9-0790000000-8d65059303f41e438301	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Positive-QTOF	splash10-01ri-4980000000-d760e192c1b922a9d668	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Negative-QTOF	splash10-0udi-0090000000-cb44b94dc9c28b4d02ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Negative-QTOF	splash10-0udi-0090000000-985b836f030f1472ab6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Negative-QTOF	splash10-000i-0190000000-f0f1d5dafb8539544d54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Positive-QTOF	splash10-0a4i-0090000000-3dd9c0eb965ffcf9a18e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Positive-QTOF	splash10-0bta-0970000000-3a2dcdfc5f4640648a73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Positive-QTOF	splash10-0536-5910000000-8666f04bfb3d57b0a92f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 10V, Negative-QTOF	splash10-0udi-0090000000-238f16cf915f84d4c6b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 20V, Negative-QTOF	splash10-0udi-0090000000-238f16cf915f84d4c6b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Nor-4(19),8,11,13-abietatetraene 40V, Negative-QTOF	splash10-0udr-0390000000-5b69979ed54c263871c5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021297

KNApSAcK ID

C00057263

Chemspider ID

4478352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891771

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 18-Nor-4(19),8,11,13-abietatetraene (HMDB0041371)

MOL for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

3D MOL for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

3D SDF for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

3D-SDF for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

PDB for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

3D PDB for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

SMILES for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

INCHI for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

Structure for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

3D Structure for HMDB0041371 (18-Nor-4(19),8,11,13-abietatetraene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra