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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:22:24 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035394

Secondary Accession Numbers

HMDB35394

Metabolite Identification

Common Name

ent-16-Kaurene

Description

ent-16-Kaurene 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 very few articles have been published on ent-16-Kaurene.

Structure

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

HMDB0035394
     RDKit          3D
ent-16-Kaurene
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0263    1.8083    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.9913    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.3637   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0292   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.0759   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.4677   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.3691   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.2429   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.5979   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.6618    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5296    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.6526    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.3129    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.5627    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.9972    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4659    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.7376    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.2900    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.4566   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.7685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4576    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.8626    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.6955   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0743   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.0844   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.5986   -2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.2913   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5323   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.3637   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5261   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.2650   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.8152   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -1.6477   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -0.1801    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -0.7577    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    2.4273   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.6353    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.2011    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2270    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.1986    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.0510    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.2456    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -2.7485    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.2636    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.5122    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.1029    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.6697    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -2.2263    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.6357   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7932   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.2122   -2.2034 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
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 16  4  1  0
 20  4  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

  Mrv1652309042000382D          

 20 23  0  0  0  0            999 V2000
   -0.6778    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035394

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3

> <INCHI_KEY>
ONVABDHFQKWOSV-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.38968204468407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.616138165333334

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.64639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035394
     RDKit          3D
ent-16-Kaurene
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0263    1.8083    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.9913    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.3637   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0292   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.0759   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.4677   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.3691   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.2429   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.5979   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.6618    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5296    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.6526    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.3129    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.5627    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.9972    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4659    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.7376    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.2900    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.4566   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.7685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4576    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.8626    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.6955   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0743   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.0844   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.5986   -2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.2913   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5323   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.3637   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5261   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.2650   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.8152   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -1.6477   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -0.1801    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -0.7577    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    2.4273   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.6353    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.2011    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2270    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.1986    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.0510    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.2456    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -2.7485    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.2636    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.5122    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.1029    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.6697    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -2.2263    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.6357   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7932   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.2122   -2.2034 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
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 16  4  1  0
 20  4  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.934   4.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.108   0.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.723   0.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.616   4.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.933   3.166   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    9   10                                                       
CONECT    6    7   15                                                       
CONECT    7    6   17                                                       
CONECT    8   11   16                                                       
CONECT    9    5   18                                                       
CONECT   10    5   19                                                       
CONECT   11    8   20                                                       
CONECT   12   14   20                                                       
CONECT   13   15   20                                                       
CONECT   14    1   12   15                                                  
CONECT   15    6   13   14                                                  
CONECT   16    8   18   19                                                  
CONECT   17    7   19   20                                                  
CONECT   18    2    3    9   16                                             
CONECT   19    4   10   16   17                                             
CONECT   20   11   12   13   17                                             
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0251825
HETATM    1  C1  UNL     1      -4.584   0.661  -1.369  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.575   0.428  -0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.195   0.942  -0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.486   0.563   0.598  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.694   1.703   1.157  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.771   1.317   1.402  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.223   0.647   0.158  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.694   0.697  -0.092  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.414   0.579   1.245  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.992   2.123  -0.591  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.176  -0.267  -1.105  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.279  -1.325  -1.570  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.810  -1.122  -1.364  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.629  -0.731   0.110  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.398  -1.758   0.883  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.782  -0.742   0.553  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.650  -1.722  -0.229  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.018  -1.786   0.408  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.610  -0.418   0.640  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.682   0.388   1.554  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.579   0.261  -1.244  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.433   1.303  -2.230  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.687   0.603  -1.588  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.169   2.071  -0.723  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.684   2.510   0.376  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.086   2.126   2.087  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.301   2.252   1.642  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.723   0.628   2.296  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.756   1.208  -0.709  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.265  -0.160   1.168  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.901   1.526   1.559  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.724   0.312   2.072  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.159   2.803  -0.415  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.908   2.525  -0.120  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.188   2.114  -1.694  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.594   0.271  -2.009  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.099  -0.761  -0.672  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.409  -1.514  -2.680  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.521  -2.338  -1.124  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.279  -2.039  -1.618  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.512  -0.254  -2.012  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.088  -2.764   0.471  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.471  -1.711   0.812  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.016  -1.776   1.939  1.00  0.00           H  
HETATM   45  H25 UNL     1      -0.804  -1.146   1.612  1.00  0.00           H  
HETATM   46  H26 UNL     1      -1.675  -1.511  -1.298  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.183  -2.720  -0.095  1.00  0.00           H  
HETATM   48  H28 UNL     1      -2.908  -2.264   1.397  1.00  0.00           H  
HETATM   49  H29 UNL     1      -3.724  -2.335  -0.246  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.601  -0.550   1.073  1.00  0.00           H  
HETATM   51  H31 UNL     1      -3.128   1.350   1.794  1.00  0.00           H  
HETATM   52  H32 UNL     1      -2.360  -0.197   2.427  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   19
CONECT    3    4   23   24
CONECT    4    5   16   20
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   14   29
CONECT    8    9   10   11
CONECT    9   30   31   32
CONECT   10   33   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50
CONECT   20   51   52
END

HMDB0035394
     RDKit          3D
ent-16-Kaurene
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.0263    1.8083    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.9913    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.3637   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0292   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.0759   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.4677   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.3691   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.2429   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.5979   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.6618    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5296    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.6526    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.3129    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.5627    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.9972    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4659    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.7376    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.2900    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.4566   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.7685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4576    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.8626    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.6955   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0743   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.0844   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.5986   -2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.2913   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5323   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.3637   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5261   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.2650   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.8152   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -1.6477   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -0.1801    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -0.7577    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    2.4273   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.6353    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.2011    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2270    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.1986    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.0510    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.2456    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -2.7485    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.2636    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.5122    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.1029    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.6697    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -2.2263    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.6357   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7932   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.2122   -2.2034 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
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 16  4  1  0
 20  4  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Kaur-16-ene	HMDB
(-)-Kaurene	HMDB
16-Kaurene	HMDB
a-Podocarpene	HMDB
a-Podocarprene	HMDB
Kauren-16-ene	HMDB
Kaurene	MeSH

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

IUPAC Name

5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane

Traditional Name

5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane

CAS Registry Number

562-28-7

SMILES

CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12

InChI Identifier

InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3

InChI Key

ONVABDHFQKWOSV-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
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD1F-128 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 °C	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
Water Solubility	0.0002 g/L	ALOGPS
logP	5.14	ALOGPS
logP	5.62	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	34.39 Å³	ChemAxon
Number of Rings	4	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]+	164.326	31661259
DarkChem	[M-H]-	163.815	31661259
DeepCCS	[M-2H]-	204.319	30932474
DeepCCS	[M+Na]+	179.884	30932474
AllCCS	[M+H]+	171.6	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-16-Kaurene	CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12	2392.0	Standard polar	33892256
ent-16-Kaurene	CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12	1995.6	Standard non polar	33892256
ent-16-Kaurene	CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12	2042.3	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 - ent-16-Kaurene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0590000000-d4a49f5b8e7a349da65c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-16-Kaurene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-16-Kaurene 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 - ent-16-Kaurene 10V, Positive-QTOF	splash10-00di-0190000000-abdc738a9b2f218976ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Positive-QTOF	splash10-00di-2590000000-3e4e129c94dc35569f7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Positive-QTOF	splash10-054p-5590000000-2577c99768bcfcaeccc3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Positive-QTOF	splash10-00di-0190000000-abdc738a9b2f218976ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Positive-QTOF	splash10-00di-2590000000-3e4e129c94dc35569f7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Positive-QTOF	splash10-054p-5590000000-2577c99768bcfcaeccc3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Positive-QTOF	splash10-00di-0190000000-abdc738a9b2f218976ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Positive-QTOF	splash10-00di-2590000000-3e4e129c94dc35569f7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Positive-QTOF	splash10-054p-5590000000-2577c99768bcfcaeccc3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Negative-QTOF	splash10-00di-0090000000-15e1f4fd91ad56265ebc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Negative-QTOF	splash10-00di-0090000000-8db7a91ee810128c34f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Negative-QTOF	splash10-0a4i-0290000000-7fa587b9ad43aeb3c1aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Negative-QTOF	splash10-00di-0090000000-15e1f4fd91ad56265ebc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Negative-QTOF	splash10-00di-0090000000-8db7a91ee810128c34f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Negative-QTOF	splash10-0a4i-0290000000-7fa587b9ad43aeb3c1aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Negative-QTOF	splash10-00di-0090000000-15e1f4fd91ad56265ebc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Negative-QTOF	splash10-00di-0090000000-8db7a91ee810128c34f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Negative-QTOF	splash10-0a4i-0290000000-7fa587b9ad43aeb3c1aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Negative-QTOF	splash10-00di-0090000000-6ef1704c0d46b8c3b1f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 10V, Positive-QTOF	splash10-00di-0090000000-f6426afcdbf07932d6f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 20V, Positive-QTOF	splash10-00di-1590000000-7cf8cc25cf2e2d16fe05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kaurene 40V, Positive-QTOF	splash10-00bc-5910000000-0b582d08bd1f58f45de3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014069

KNApSAcK ID

Not Available

Chemspider ID

454172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520687

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

Lin C, Zhao Z: [Structure of rubescensin E]. Zhongguo Zhong Yao Za Zhi. 1997 Oct;22(10):612-3, 640. [PubMed:11038929 ]
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 ent-16-Kaurene (HMDB0035394)

MOL for HMDB0035394 (ent-16-Kaurene)

3D MOL for HMDB0035394 (ent-16-Kaurene)

3D SDF for HMDB0035394 (ent-16-Kaurene)

3D-SDF for HMDB0035394 (ent-16-Kaurene)

PDB for HMDB0035394 (ent-16-Kaurene)

3D PDB for HMDB0035394 (ent-16-Kaurene)

SMILES for HMDB0035394 (ent-16-Kaurene)

INCHI for HMDB0035394 (ent-16-Kaurene)

Structure for HMDB0035394 (ent-16-Kaurene)

3D Structure for HMDB0035394 (ent-16-Kaurene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra