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Showing metabocard for ent-kaurenal (HMDB0304347)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:05:38 UTC
Update Date2021-09-24 09:05:38 UTC
HMDB IDHMDB0304347
Secondary Accession NumbersNone
Metabolite Identification
Common Nameent-kaurenal
DescriptionEnt-16-kauren-19-al is a member of the class of compounds known as kaurane diterpenoids. Kaurane diterpenoids 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. Ent-16-kauren-19-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ent-16-kauren-19-al can be found in fruits and sunflower, which makes ent-16-kauren-19-al a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304347 (ent-kaurenal)


  Mrv1652306222023522D          

 21 24  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
    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
    4.7862    2.5891    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
    4.7703    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304347 (ent-kaurenal)

HMDB0304347
     RDKit          3D
ent-kaurenal
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9287   -1.3153    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.7469    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.3830    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.2755    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.4131    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.2806    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -0.2821    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.1059    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.9282    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.3689    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -1.6924    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.3436   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -0.0541   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.5048   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.1924   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349    1.6494   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -0.4353   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.0711   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.7194   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.6093   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.9639    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.8055   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -2.3450    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.8008    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -2.2110    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.0080    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.4954    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.0208    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    1.3641    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.3938    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.4773    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    1.2444    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.8283    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.9595    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.4619   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -0.0633   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.8890   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.7893   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.5915   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -0.3778   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.2775    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.9184   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0364   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.5449   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.5162   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.9780   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.8219   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.4537   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.3476    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.8883    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.0204    1.8986 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
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 17  4  1  0
 21  4  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END
Download

3D SDF for HMDB0304347 (ent-kaurenal)


  Mrv1652306222023522D          

 21 24  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
    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
    4.7862    2.5891    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
    4.7703    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304347

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3

> <INCHI_KEY>
JCAVDWHQNFTFBW-UHFFFAOYSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.499508898038826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.649214512000001

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097132770780803

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
86.43819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304347 (ent-kaurenal)

HMDB0304347
     RDKit          3D
ent-kaurenal
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9287   -1.3153    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.7469    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.3830    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.2755    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.4131    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.2806    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -0.2821    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.1059    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.9282    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.3689    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -1.6924    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.3436   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -0.0541   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.5048   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.1924   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349    1.6494   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -0.4353   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.0711   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.7194   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.6093   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.9639    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.8055   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -2.3450    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.8008    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -2.2110    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.0080    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.4954    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.0208    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    1.3641    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.3938    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.4773    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    1.2444    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.8283    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.9595    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.4619   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -0.0633   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.8890   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.7893   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.5915   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -0.3778   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.2775    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.9184   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0364   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.5449   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.5162   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.9780   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.8219   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.4537   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.3476    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.8883    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.0204    1.8986 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
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 17  4  1  0
 21  4  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END
Download

PDB for HMDB0304347 (ent-kaurenal)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.108   0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.722   0.398   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.934   4.833   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
HETATM   21  O   UNK     0       8.904   6.373   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    8    9                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7   10   16                                                       
CONECT    8    4   18                                                       
CONECT    9    4   19                                                       
CONECT   10    7   20                                                       
CONECT   11   14   20                                                       
CONECT   12   15   20                                                       
CONECT   13   18   21                                                       
CONECT   14    1   11   15                                                  
CONECT   15    5   12   14                                                  
CONECT   16    7   18   19                                                  
CONECT   17    6   19   20                                                  
CONECT   18    2    8   13   16                                             
CONECT   19    3    9   16   17                                             
CONECT   20   10   11   12   17                                             
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END
Download

3D PDB for HMDB0304347 (ent-kaurenal)

COMPND    HMDB0304347
HETATM    1  C1  UNL     1       4.929  -1.315   0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.743  -0.747   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.507  -1.383   0.805  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.437  -0.275   0.733  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.602  -0.413   1.940  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.729   0.281   1.832  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.388  -0.282   0.577  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.851  -0.106   0.536  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.237   0.928   1.607  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.551  -1.369   0.988  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.630  -1.692   0.571  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.442   0.344  -0.741  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.748  -0.054  -1.980  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.332  -0.505  -1.818  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.640   0.192  -0.639  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.635   1.649  -0.852  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.755  -0.435  -0.577  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.606  -0.071  -1.733  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.824   0.719  -1.480  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.411   0.609  -0.110  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.281   0.964   0.867  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.819  -0.805  -0.120  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.083  -2.345   0.596  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.585  -1.801   1.810  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.256  -2.211   0.099  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.156  -0.008   2.812  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.402  -1.495   2.157  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.326  -0.021   2.722  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.660   1.364   1.836  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.175  -1.394   0.624  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.301   0.477   2.603  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.288   1.244   1.342  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.628   1.828   1.554  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.000  -1.960   1.720  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.610   1.462  -0.723  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.497  -0.063  -0.797  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.292  -0.889  -2.514  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.759   0.789  -2.710  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.299  -1.591  -1.566  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.813  -0.378  -2.763  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.838   2.278   0.021  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.430   1.918  -1.610  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.307   2.036  -1.306  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.530  -1.545  -0.665  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.988   0.516  -2.479  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.916  -0.978  -2.337  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.669   1.822  -1.668  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.651   0.454  -2.204  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.205   1.348   0.005  1.00  0.00           H  
HETATM   50  H29 UNL     1       1.792   1.888   0.570  1.00  0.00           H  
HETATM   51  H30 UNL     1       2.647   1.020   1.899  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   20
CONECT    3    4   24   25
CONECT    4    5   17   21
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   15   30
CONECT    8    9   10   12
CONECT    9   31   32   33
CONECT   10   11   11   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   17
CONECT   16   41   42   43
CONECT   17   18   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49
CONECT   21   50   51
END
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SMILES for HMDB0304347 (ent-kaurenal)

CC1(CCCC2(C)C3CCC4CC3(CC4=C)CCC12)C=O
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INCHI for HMDB0304347 (ent-kaurenal)

InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-Kaur-16-en-18-alHMDB
4alpha-Kaur-16-en-18-alHMDB
ent-Kaur-16-en-19-alHMDB
ent-KaurenalHMDB
Kaur-16-en-18-alHMDB
KaurenalHMDB
Chemical FormulaC20H30O
Average Molecular Weight286.4516
Monoisotopic Molecular Weight286.229665582
IUPAC Name5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde
Traditional Name5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1(CCCC2(C)C3CCC4CC3(CC4=C)CCC12)C=O
InChI Identifier
InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3
InChI KeyJCAVDWHQNFTFBW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentKaurane diterpenoids
Alternative Parents
Substituents
  • Kaurane diterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.06ALOGPS
logP4.65ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.44 m³·mol⁻¹ChemAxon
Polarizability34.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+174.5632859911
AllCCS[M+H-H2O]+171.45932859911
AllCCS[M+Na]+178.25732859911
AllCCS[M+NH4]+177.43232859911
AllCCS[M-H]-180.12932859911
AllCCS[M+Na-2H]-180.2532859911
AllCCS[M+HCOO]-180.51832859911
DeepCCS[M-2H]-204.86230932474
DeepCCS[M+Na]+180.42730932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - ent-kaurenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-0390000000-5066c6ff5ac3394b7e242017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 10V, Positive-QTOFsplash10-000i-0090000000-298817bc1c5a8425f8b42015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 20V, Positive-QTOFsplash10-000i-1490000000-d2cb4b386da1518703662015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 40V, Positive-QTOFsplash10-06dl-5950000000-d682f0be28bb863981cb2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 10V, Negative-QTOFsplash10-000i-0090000000-e3e638dc721ce6e6034d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 20V, Negative-QTOFsplash10-000i-0090000000-55c91b00a1b1de9aa5632015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 40V, Negative-QTOFsplash10-066r-3090000000-718bcad02030bf8912682015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 10V, Positive-QTOFsplash10-0a4r-0090000000-8c2269ce2b70ba8b35f92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 20V, Positive-QTOFsplash10-0a4i-0590000000-eb372332cd1afe9e79ec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 40V, Positive-QTOFsplash10-05gv-1920000000-c038e251d6e87ccc46f12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 10V, Negative-QTOFsplash10-000i-0090000000-9414264daccf69560d4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 20V, Negative-QTOFsplash10-000i-0090000000-9414264daccf69560d4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-kaurenal 40V, Negative-QTOFsplash10-000i-0090000000-dbb2840a01d310ec2f402021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030847
KNApSAcK IDNot Available
Chemspider ID21121170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529648
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available