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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:11:51 UTC

Update Date

2021-09-26 22:56:42 UTC

HMDB ID

HMDB0247185

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Description

Kaurenoic acid, also known as kaurenoate, belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Kaurenoic acid is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,4r,5s,9r,10s,13r)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255795
     RDKit          3D
(1S,4S,5R,9S,10R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hex...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -1.2304   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.4561    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.9078    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.0679    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.1902    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.0280    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5931   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.2442   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.4301    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.0255   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.0585   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.0183   -2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.9724    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -2.0981    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -1.8885   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.4986   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.4346   -2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -0.1890   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.9687   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    1.1662   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.9830   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.3617    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241221572D          

 22 25  0  0  0  0            999 V2000
    1.1251   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2803   -2.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247185

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)

> <INCHI_KEY>
NIKHGUQULKYIGE-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26195420899826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.8078307643333345

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839023750520022

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.36359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255795
     RDKit          3D
(1S,4S,5R,9S,10R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hex...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -1.2304   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.4561    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.9078    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.0679    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.1902    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.0280    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5931   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.2442   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.4301    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.0255   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 18  4  1  0
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  5 27  1  0
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  6 30  1  0
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 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  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       2.100  -1.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.100  -3.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.796  -3.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.651  -3.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.101  -2.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.651   0.796   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810   1.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.810   3.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.362   3.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.216   2.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.651   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.811   2.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.087   4.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.956   5.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.666   0.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.666  -0.941   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.362  -1.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.941  -0.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.390  -0.218   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.390  -5.144   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.941  -4.709   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.362  -5.433   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17   21                                             
CONECT    5    4                                                            
CONECT    6    7   11   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   12   15                                             
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4   16   18                                                  
CONECT   18    1    6   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    4   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0247185
HETATM    1  C1  UNL     1       4.847   0.312  -1.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.758   0.140  -0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.553   0.995  -0.788  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.669   0.442   0.309  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.083   1.541   1.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.269   1.034   1.645  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.126   0.922   0.395  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.565   0.825   0.763  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.834  -0.016   1.984  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.070   2.208   1.090  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.359   3.218   1.043  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.407   2.296   1.457  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.416   0.313  -0.353  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.977  -1.031  -0.789  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.547  -1.367  -0.518  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.635  -0.129  -0.553  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.702   0.380  -1.958  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.724  -0.609  -0.134  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.401  -1.493  -1.136  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.651  -2.058  -0.482  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.514  -0.978   0.116  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.708  -0.255   1.205  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.890   1.194  -2.189  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.702  -0.357  -1.509  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.796   2.050  -0.493  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.045   1.068  -1.761  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.702   1.814   1.991  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.920   2.420   0.454  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.081   0.086   2.137  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.693   1.811   2.282  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.996   1.921  -0.122  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.117  -1.066   1.731  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.744   0.392   2.518  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.032  -0.018   2.719  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.161   2.008   0.853  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.470   0.251   0.049  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.455   1.084  -1.138  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.600  -1.805  -0.263  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.249  -1.155  -1.875  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.207  -1.991  -1.398  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.370  -1.982   0.366  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.067   0.026  -2.633  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.739   1.508  -1.921  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.690   0.104  -2.434  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.536  -1.283   0.758  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.734  -0.984  -2.049  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.789  -2.370  -1.420  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.305  -2.699   0.349  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.241  -2.655  -1.184  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.418  -1.443   0.511  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.307   0.468   1.754  1.00  0.00           H  
HETATM   52  H30 UNL     1       2.153  -0.977   1.838  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   21
CONECT    3    4   25   26
CONECT    4    5   18   22
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   16   31
CONECT    8    9   10   13
CONECT    9   32   33   34
CONECT   10   11   11   12
CONECT   12   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   18
CONECT   17   42   43   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   50
CONECT   22   51   52
END

HMDB0255795
     RDKit          3D
(1S,4S,5R,9S,10R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hex...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6075   -1.2304   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.4561    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.9078    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.0679    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.1902    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.0280    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.5931   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.2442   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.4301    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.0255   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.0585   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.0183   -2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.9724    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -2.0981    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -1.8885   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.4986   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.4346   -2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -0.1890   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.9687   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    1.1662   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.9830   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.3617    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -0.8570   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -2.2733    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -1.9560    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.6384    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -0.7899    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.7518    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.0913    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    2.0686    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.4635   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    1.5721    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2260    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.3560    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    0.7948   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.2512    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.6049    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.5306    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -2.9401    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -2.3163    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -2.5767   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.5808   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -1.1375   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.9516   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.0909   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    1.9173   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8084   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    2.2106   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    0.5095   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    1.5993    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.3737    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    2.2480    0.5618 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 22  4  1  0
 16  7  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaurenoate	Generator
ent-Kaur-16-en-18-Oic acid	MeSH
Kaur-16-en-18-Oic acid	MeSH
3beta-Hydroxy-kaurenoic acid	MeSH

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

Traditional Name

5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3)C(O)=O

InChI Identifier

InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)

InChI Key

NIKHGUQULKYIGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.13	ALOGPS
logP	4.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.36 m³·mol⁻¹	ChemAxon
Polarizability	35.26 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	208.713	30932474
DeepCCS	[M+Na]+	184.279	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid,1TMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1C3	2329.8	Semi standard non polar	33892256
(1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid,1TMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1C3	2399.9	Standard non polar	33892256
(1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid,1TMS,isomer #1	C=C1CC23CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1C3	2980.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-0390000000-2d35434664ad835a2ef9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 10V, Positive-QTOF	splash10-0udr-0096000000-7f9038e4c1bf589f909b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 20V, Positive-QTOF	splash10-0a4r-0291000000-283ba5a9e04421592523	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 40V, Positive-QTOF	splash10-014r-4970000000-4fb81048c244660a4124	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 10V, Negative-QTOF	splash10-0udi-0049000000-c76464aa0ddcf412fdd8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 20V, Negative-QTOF	splash10-0pb9-0094000000-49d912d0b06756cbaccd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 40V, Negative-QTOF	splash10-052o-0090000000-619c75dd5a7b5fe256f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 10V, Positive-QTOF	splash10-0pb9-0095000000-c1e4b304133d29afa12c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 20V, Positive-QTOF	splash10-0pvi-0392000000-dded88183d0b426edc9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 40V, Positive-QTOF	splash10-00kr-2910000000-82a99d67c952ebd533a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 20V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 40V, Negative-QTOF	splash10-0udi-2039000000-dbbba85020ea7ca040a5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB021671

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

433869

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (HMDB0247185)

MOL for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

3D MOL for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

3D SDF for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

3D-SDF for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

PDB for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

3D PDB for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

SMILES for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

INCHI for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

Structure for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

3D Structure for HMDB0247185 ((1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra