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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:30:15 UTC

Update Date

2021-09-23 19:30:16 UTC

HMDB ID

HMDB0302661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaurenoic acid thujanol ester

Description

Kaurenoic acid thujanol ester 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. Based on a literature review a significant number of articles have been published on Kaurenoic acid thujanol ester.

Structure

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


  Mrv0541 02241212502D          

 34 38  0  0  1  0            999 V2000
    0.9474   -0.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6626   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7306    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.2720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4070    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9474    0.0060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9376    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -1.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -4.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0081   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 34  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0302661
     RDKit          3D
Kaurenoic acid thujanol ester
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.0672    4.1239    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    3.0199    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 75  1  0
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 32 77  1  0
 32 78  1  0
M  END


  Mrv0541 02241212502D          

 34 38  0  0  1  0            999 V2000
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  1 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 34  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
  9 22  1  1  0  0  0
  1 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302661

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1

> <INCHI_KEY>
CMRBNBQSOJNLFB-AHPUQKNMSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.685

> <EXACT_MASS>
438.349780716

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.225167952813194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
7.802506856666667

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.129629331785493

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
132.17929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylcyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302661
     RDKit          3D
Kaurenoic acid thujanol ester
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.0672    4.1239    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    3.0199    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    2.4745    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.1857   -0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6533    0.9464   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.1900   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -0.6074    0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1196   -1.1477    0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4100   -1.8045   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -2.2079    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.4032    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.0686    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -1.6511    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5720   -1.6661    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.4938   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -2.3467   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.5108    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.2172   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -1.2519   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -1.5152    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -2.4594   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.9985    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    2.0729    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.3087   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    3.3777   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.5491   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.1847   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0315    0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3064    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.9809    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    2.1044   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0144    1.5665   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    4.7109    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    4.5009    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.1935    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.1515   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.9615   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.5310   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.4204   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.8823   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.1405    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.7558   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.9025   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.3715   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -2.5805    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -1.8121    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -4.1896    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -3.8849    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -3.7292    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -3.3175   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.9311    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.3957    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.6466    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.7242   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -2.5256    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841   -0.7581    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.6054    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -3.3652   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -2.2513   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -2.7885   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    1.3121    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.6755    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.6622    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    4.3677   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.3034   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    3.3842   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    2.1899   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5115   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.5792   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.1801   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.3719    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.7796   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.9820    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    0.8133    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    1.2302    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    2.6070   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    0.7289   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.4290   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 28  4  1  0
 32  4  1  0
 13  7  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 32 77  1  0
 32 78  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       1.768  -1.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.104  -2.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.450  -1.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.551   0.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.097   1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.861   2.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.493   3.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.078   2.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.116   0.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.768   0.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.750   1.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.435   0.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.899   0.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.899  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.435  -2.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.288  -3.659   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.158  -3.659   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.697  -3.712   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.975   1.210   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.501   1.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.208  -0.220   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.116  -0.707   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.768  -3.069   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -1.198  -7.632   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.738  -7.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.508  -6.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.738  -4.965   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.198  -4.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.428  -6.298   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.048  -6.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.112  -6.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.882  -7.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.882  -4.965   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.342  -4.965   0.000  0.00  0.00           O+0
CONECT    1    2   10   15   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   21                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10   22                                             
CONECT   10    9    1   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    1   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   34   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4                                                       
CONECT   22    9                                                            
CONECT   23    1                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   31   34                                             
CONECT   30   26                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   17   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0302661
HETATM    1  C1  UNL     1      -4.067   4.124   1.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.813   3.020   0.550  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.464   2.475   0.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.716   1.186  -0.529  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.653   0.946  -1.527  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.462   0.190  -1.070  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.688  -0.607   0.182  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.120  -1.148   0.088  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.410  -1.804  -1.220  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.343  -2.208   1.166  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.445  -3.403   0.935  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.183  -3.069   0.208  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.307  -1.651   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.572  -1.666   2.008  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.639  -1.494  -0.154  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.977  -2.347  -1.008  1.00  0.00           O  
HETATM   17  O2  UNL     1       2.536  -0.511   0.098  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.781  -0.217  -0.367  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.871  -1.252  -0.123  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.051  -1.515   1.358  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.843  -2.459  -0.968  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.259   0.999   0.460  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.255   2.073   0.264  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.860   2.309  -0.982  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.857   3.378  -1.213  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.373   1.549  -2.141  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.891   0.185  -1.804  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.011   0.032   0.389  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.462  -0.306   0.475  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.191   0.981   0.876  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.820   2.104  -0.045  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.014   1.567  -1.236  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.247   4.711   1.598  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.067   4.501   1.403  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.947   2.194   1.205  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.835   3.151  -0.347  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.291   1.961  -1.875  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.131   0.531  -2.463  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.092  -0.420  -1.925  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.382   0.882  -0.833  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.687   0.141   1.024  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.626  -1.756  -1.970  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.663  -2.903  -1.121  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.353  -1.371  -1.666  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.393  -2.580   0.977  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.333  -1.812   2.179  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.967  -4.190   0.312  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.276  -3.885   1.912  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.619  -3.729   0.655  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.186  -3.317  -0.861  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.635  -1.931   2.209  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.039  -2.396   2.532  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.326  -0.647   2.365  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.852  -0.724  -0.406  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.523  -2.526   1.501  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.684  -0.758   1.817  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.050  -1.605   1.828  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.399  -3.365  -0.507  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.487  -2.251  -1.990  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.926  -2.789  -1.141  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.259   1.312   0.092  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.267   0.675   1.523  1.00  0.00           H  
HETATM   63  H31 UNL     1       2.836   2.662   1.065  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.326   4.368  -1.033  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.029   3.303  -0.455  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.466   3.384  -2.239  1.00  0.00           H  
HETATM   67  H35 UNL     1       4.178   2.190  -2.595  1.00  0.00           H  
HETATM   68  H36 UNL     1       2.590   1.512  -2.955  1.00  0.00           H  
HETATM   69  H37 UNL     1       3.465  -0.579  -2.499  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.990   0.180  -2.048  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.707   0.372   1.426  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.891  -0.780  -0.403  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.593  -0.982   1.370  1.00  0.00           H  
HETATM   74  H42 UNL     1      -6.270   0.813   0.979  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.793   1.230   1.900  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.732   2.607  -0.380  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.506   0.729  -1.720  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.873   2.429  -1.917  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4   35   36
CONECT    4    5   28   32
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   13   41
CONECT    8    9   10   28
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15
CONECT   14   51   52   53
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   22   27
CONECT   19   20   21   54
CONECT   20   55   56   57
CONECT   21   58   59   60
CONECT   22   23   61   62
CONECT   23   24   24   63
CONECT   24   25   26
CONECT   25   64   65   66
CONECT   26   27   67   68
CONECT   27   69   70
CONECT   28   29   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   76
CONECT   32   77   78
END

HMDB0302661
     RDKit          3D
Kaurenoic acid thujanol ester
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.0672    4.1239    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    3.0199    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    2.4745    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.1857   -0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6533    0.9464   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.1900   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -0.6074    0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1196   -1.1477    0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4100   -1.8045   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -2.2079    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.4032    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.0686    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -1.6511    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5720   -1.6661    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.4938   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -2.3467   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.5108    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.2172   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -1.2519   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -1.5152    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -2.4594   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.9985    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    2.0729    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.3087   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    3.3777   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.5491   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.1847   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0315    0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3064    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    0.9809    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    2.1044   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0144    1.5665   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    4.7109    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    4.5009    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.1935    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.1515   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.9615   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.5310   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.4204   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.8823   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.1405    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.7558   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.9025   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.3715   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -2.5805    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -1.8121    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -4.1896    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -3.8849    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -3.7292    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -3.3175   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.9311    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.3957    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.6466    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.7242   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -2.5256    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841   -0.7581    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.6054    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -3.3652   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -2.2513   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -2.7885   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    1.3121    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.6755    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.6622    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    4.3677   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.3034   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    3.3842   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    2.1899   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5115   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.5792   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.1801   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.3719    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.7796   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.9820    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    0.8133    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    1.2302    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    2.6070   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    0.7289   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.4290   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 28  4  1  0
 32  4  1  0
 13  7  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaurenoate thujanol ester	Generator

Chemical Formula

C₃₀H₄₆O₂

Average Molecular Weight

438.685

Monoisotopic Molecular Weight

438.349780716

IUPAC Name

4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Traditional Name

1-isopropyl-4-methylcyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C

InChI Identifier

InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1

InChI Key

CMRBNBQSOJNLFB-AHPUQKNMSA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Not Available

Exogenous (HMDB: HMDB0302661)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

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	6.58	ALOGPS
logP	7.8	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	53.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.233	32859911
AllCCS	[M+H-H2O]+	215.53	32859911
AllCCS	[M+Na]+	219.236	32859911
AllCCS	[M+NH4]+	218.792	32859911
AllCCS	[M-H]-	206.678	32859911
AllCCS	[M+Na-2H]-	208.17	32859911
AllCCS	[M+HCOO]-	209.961	32859911
DeepCCS	[M-2H]-	241.196	30932474
DeepCCS	[M+Na]+	215.785	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 10V, Positive-QTOF	splash10-000i-0441900000-118e6b13445a6dec8dd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 20V, Positive-QTOF	splash10-000i-8972300000-fb2d608863a6c5bcd8fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 40V, Positive-QTOF	splash10-1029-9640100000-f1894631494a0e0094a9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 10V, Negative-QTOF	splash10-000i-0210900000-a2ff89c5843460f8caa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 20V, Negative-QTOF	splash10-0f79-0564900000-2f6c973158797e178ffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 40V, Negative-QTOF	splash10-0pb9-3891100000-503c85849fadc42949e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 10V, Positive-QTOF	splash10-000i-6934200000-bbf6a5462d6c7da79cd7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 20V, Positive-QTOF	splash10-0fkm-9833000000-ceba810234ae7a425e65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 40V, Positive-QTOF	splash10-0076-9600000000-4d2a160e2d829288ddd2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 10V, Negative-QTOF	splash10-000i-0000900000-c5b5a44330ecbfcc21f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 20V, Negative-QTOF	splash10-0f79-0326900000-b3f4f0ffdda924d62991	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaurenoic acid thujanol ester 40V, Negative-QTOF	splash10-0udr-0139100000-ca730c161fc0422427f9	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005669

KNApSAcK ID

Not Available

Chemspider ID

59696372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaurenoic acid thujanol ester (HMDB0302661)

MOL for HMDB0302661 (Kaurenoic acid thujanol ester)

3D MOL for HMDB0302661 (Kaurenoic acid thujanol ester)

3D SDF for HMDB0302661 (Kaurenoic acid thujanol ester)

3D-SDF for HMDB0302661 (Kaurenoic acid thujanol ester)

PDB for HMDB0302661 (Kaurenoic acid thujanol ester)

3D PDB for HMDB0302661 (Kaurenoic acid thujanol ester)

SMILES for HMDB0302661 (Kaurenoic acid thujanol ester)

INCHI for HMDB0302661 (Kaurenoic acid thujanol ester)

Structure for HMDB0302661 (Kaurenoic acid thujanol ester)

3D Structure for HMDB0302661 (Kaurenoic acid thujanol ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra