Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:53:26 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036721

Secondary Accession Numbers

HMDB36721

Metabolite Identification

Common Name

ent-17-Hydroxy-16beta-kauran-19-al

Description

ent-17-Hydroxy-16beta-kauran-19-al 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 small amount of articles have been published on ent-17-Hydroxy-16beta-kauran-19-al.

Structure

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

HMDB0036721
     RDKit          3D
ent-17-Hydroxy-16beta-kauran-19-al
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6904    1.8036   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.4970   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.5420    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.3076    2.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.6742   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.7717   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.6235   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.6404    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.3917    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.5838   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8388    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.9088   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.8016   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.5446   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1541   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.2030   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -1.4276   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    0.4048    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.7485    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.7734    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.4729    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.4334    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    2.1152   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.5962    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    1.6412   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.1006    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -0.2785   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.0670   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -2.7040   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -2.1101   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2417   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5695   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.9027    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -2.4207    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -1.6877    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.7219   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.7685    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    2.7107   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    2.8818   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    1.7768   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.2410   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.5062   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.8890   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.0278   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.2062   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5531    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.8672    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.5891    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.7282    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.7824    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.0717    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.3265   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.4058    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.6349    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 10  2  1  0
 21 13  1  0
 21  8  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END


  Mrv0541 05061309182D          

 22 25  0  0  0  0            999 V2000
    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
    1.0998    1.1465    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
   -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
    0.5599    0.6390    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
    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
   -1.1751    0.8399    0.0000 O   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
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036721

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3

> <INCHI_KEY>
ACXLVKYMISNUFD-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19029152077477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carbaldehyde

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.638135436333334

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.905673691459537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5278571564839694

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036721
     RDKit          3D
ent-17-Hydroxy-16beta-kauran-19-al
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6904    1.8036   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.4970   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.5420    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.3076    2.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.6742   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.7717   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.6235   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.6404    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.3917    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.5838   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8388    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.9088   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.8016   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.5446   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1541   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.2030   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -1.4276   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    0.4048    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.7485    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.7734    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.4729    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.4334    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    2.1152   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.5962    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    1.6412   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.1006    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -0.2785   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.0670   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -2.7040   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -2.1101   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2417   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5695   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.9027    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -2.4207    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -1.6877    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.7219   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.7685    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    2.7107   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    2.8818   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    1.7768   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.2410   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.5062   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.8890   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.0278   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.2062   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5531    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.8672    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.5891    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.7282    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.7824    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.0717    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.3265   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.4058    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.6349    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 10  2  1  0
 21 13  1  0
 21  8  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.108   0.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.722   0.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.053   2.140   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      -1.265   2.796   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       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.263   2.606   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      -2.194   1.568   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.904   6.373   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    7    8                                                       
CONECT    4    5   14                                                       
CONECT    5    4   17                                                       
CONECT    6    9   16                                                       
CONECT    7    3   18                                                       
CONECT    8    3   19                                                       
CONECT    9    6   20                                                       
CONECT   10   14   20                                                       
CONECT   11   15   20                                                       
CONECT   12   15   21                                                       
CONECT   13   18   22                                                       
CONECT   14    4   10   15                                                  
CONECT   15   11   12   14                                                  
CONECT   16    6   18   19                                                  
CONECT   17    5   19   20                                                  
CONECT   18    1    7   13   16                                             
CONECT   19    2    8   16   17                                             
CONECT   20    9   10   11   17                                             
CONECT   21   12                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036721
HETATM    1  C1  UNL     1      -3.690   1.804  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.074   0.497  -0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.398   0.542   1.414  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.793   1.308   2.111  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.622  -0.674  -0.764  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.752  -1.772  -1.140  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.273  -1.623  -1.101  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.857  -0.640   0.015  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.357  -1.392   1.236  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.617   0.584  -0.344  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.947   1.839   0.152  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.308   1.909  -0.710  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.212   0.802  -0.320  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.258   0.545  -1.419  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.491   0.154  -0.669  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.011  -1.203  -0.981  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.157  -1.428  -0.212  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.233   0.405   0.787  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.663  -0.749   1.529  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.131  -0.773   1.517  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.615  -0.473   0.101  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.140   1.433   0.734  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.210   2.115  -1.507  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.576   2.596   0.188  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.792   1.641  -0.681  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.161  -0.101   1.828  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.169  -0.278  -1.674  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.477  -1.067  -0.129  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.994  -2.704  -0.542  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.989  -2.110  -2.197  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.846  -1.242  -2.039  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.757  -2.569  -0.856  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.147  -0.903   2.179  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.883  -2.421   1.148  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.444  -1.688   1.132  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.618   0.722  -1.475  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.629   1.768   1.206  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.560   2.711  -0.073  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.795   2.882  -0.655  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.008   1.777  -1.791  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.900  -0.241  -2.117  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.351   1.506  -1.963  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.295   0.889  -0.975  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.319  -2.028  -0.845  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.316  -1.206  -2.057  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.545  -0.553   0.093  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.110   0.867   1.295  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.922  -0.589   2.618  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.083  -1.728   1.269  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.890  -1.782   1.860  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.707  -0.072   2.264  1.00  0.00           H  
HETATM   52  H30 UNL     1       1.052  -1.327  -0.506  1.00  0.00           H  
HETATM   53  H31 UNL     1       2.482   2.406   0.326  1.00  0.00           H  
HETATM   54  H32 UNL     1       1.639   1.635   1.678  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    5   10
CONECT    3    4    4   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10   21
CONECT    9   33   34   35
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   21   22
CONECT   14   15   41   42
CONECT   15   16   18   43
CONECT   16   17   44   45
CONECT   17   46
CONECT   18   19   22   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   52
CONECT   22   53   54
END

HMDB0036721
     RDKit          3D
ent-17-Hydroxy-16beta-kauran-19-al
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6904    1.8036   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.4970   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.5420    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.3076    2.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.6742   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.7717   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.6235   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.6404    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.3917    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.5838   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8388    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.9088   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.8016   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.5446   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1541   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.2030   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -1.4276   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    0.4048    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.7485    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.7734    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.4729    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.4334    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    2.1152   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.5962    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    1.6412   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.1006    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -0.2785   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.0670   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -2.7040   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -2.1101   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2417   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5695   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.9027    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -2.4207    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -1.6877    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.7219   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.7685    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    2.7107   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    2.8818   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    1.7768   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.2410   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.5062   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.8890   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.0278   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.2062   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5531    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.8672    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.5891    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.7282    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.7824    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.0717    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.3265   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.4058    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.6349    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 10  2  1  0
 21 13  1  0
 21  8  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-17-Hydroxy-16b-kauran-19-al	Generator
ent-17-Hydroxy-16β-kauran-19-al	Generator

Chemical Formula

C₂₀H₃₂O₂

Average Molecular Weight

304.4669

Monoisotopic Molecular Weight

304.240230268

IUPAC Name

14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carbaldehyde

Traditional Name

14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carbaldehyde

CAS Registry Number

41756-43-8

SMILES

CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O

InChI Identifier

InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3

InChI Key

ACXLVKYMISNUFD-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036721)

Source

Endogenous

Endogenous (HMDB: HMDB0036721)

Plant

Plant (HMDB: HMDB0036721)

Animal

Animal (HMDB: HMDB0036721)

Exogenous

Food

Food (HMDB: HMDB0036721)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036721)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036721)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036721)

Lipid metabolism pathway (HMDB: HMDB0036721)

Cellular process

Cell signaling (HMDB: HMDB0036721)

Biochemical process

Lipid transport (HMDB: HMDB0036721)

Role

Biological role

Energy source (HMDB: HMDB0036721)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036721)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 °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	0.00072 g/L	ALOGPS
logP	4.08	ALOGPS
logP	3.64	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.51 m³·mol⁻¹	ChemAxon
Polarizability	36.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.478	31661259
DarkChem	[M-H]-	169.31	31661259
DeepCCS	[M-2H]-	206.884	30932474
DeepCCS	[M+Na]+	182.449	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.87 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7357 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2537.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	469.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	589.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	678.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	777.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1411.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	486.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1579.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	325.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	462.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-17-Hydroxy-16beta-kauran-19-al	CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O	2218.0	Standard polar	33892256
ent-17-Hydroxy-16beta-kauran-19-al	CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O	2483.9	Standard non polar	33892256
ent-17-Hydroxy-16beta-kauran-19-al	CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O	2655.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-17-Hydroxy-16beta-kauran-19-al,1TMS,isomer #1	CC1(C=O)CCCC2(C)C1CCC13CC(CCC12)C(CO[Si](C)(C)C)C3	2565.0	Semi standard non polar	33892256
ent-17-Hydroxy-16beta-kauran-19-al,1TBDMS,isomer #1	CC1(C=O)CCCC2(C)C1CCC13CC(CCC12)C(CO[Si](C)(C)C(C)(C)C)C3	2842.1	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-17-Hydroxy-16beta-kauran-19-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0490000000-3e918109dbf5719c6a57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al GC-MS (1 TMS) - 70eV, Positive	splash10-03ka-3159000000-a7fb4e8f8465979bb502	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 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-17-Hydroxy-16beta-kauran-19-al 10V, Positive-QTOF	splash10-0a4r-0196000000-ffe878a48fe576ddafbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 20V, Positive-QTOF	splash10-000i-1291000000-57bf8d74b24809e0f72e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 40V, Positive-QTOF	splash10-059l-2590000000-39a75f2970fab2ad759b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 10V, Negative-QTOF	splash10-0udi-0039000000-4f55a973557ed16daaf1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 20V, Negative-QTOF	splash10-0uk9-0095000000-a0b93c82af57c9529253	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 40V, Negative-QTOF	splash10-0abi-2090000000-c7ecdda0fd6a94c0d20f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 10V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 20V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 40V, Negative-QTOF	splash10-0uk9-0098000000-820a1dcb239d8da61351	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 10V, Positive-QTOF	splash10-056r-0093000000-03b3d3912ccc6d885af5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 20V, Positive-QTOF	splash10-0a6r-0191000000-be97f124a455f58a7b5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-17-Hydroxy-16beta-kauran-19-al 40V, Positive-QTOF	splash10-00kr-2930000000-4bef196357d1df104bbc	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

FDB015658

KNApSAcK ID

Not Available

Chemspider ID

2722779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3481851

PDB ID

Not Available

ChEBI ID

170114

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for ent-17-Hydroxy-16beta-kauran-19-al (HMDB0036721)

MOL for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

3D MOL for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

3D SDF for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

3D-SDF for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

PDB for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

3D PDB for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

SMILES for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

INCHI for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

Structure for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

3D Structure for HMDB0036721 (ent-17-Hydroxy-16beta-kauran-19-al)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra