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 21:53:46 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036726

Secondary Accession Numbers

HMDB36726

Metabolite Identification

Common Name

ent-15-Kaurene-17,19-dioic acid

Description

ent-15-Kaurene-17,19-dioic acid 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. ent-15-Kaurene-17,19-dioic acid is a weakly acidic compound (based on its pKa).

Structure

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

HMDB0036726
     RDKit          3D
ent-15-Kaurene-17,19-dioic acid
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.7247    1.5599    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.3786    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.7453    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.6985    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.7275    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.8108   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3352   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.3451   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3878   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8043   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4589   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.7995   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.8055   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.5500   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.7200   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.5376   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.0189    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.4157    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.6759    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5298    3.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.0906    1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.7897   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.4668    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.2003    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.6632    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3818    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.5021    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9062    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.0543   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.6015   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    2.3469   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.4934   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.8425   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.3610   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.4578   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -2.2529   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.8313   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.1966   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.1761    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.5082   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.6335   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.9997   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.5905   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6944   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5723   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.1228    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.5256    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.5049    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    2.3010   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.4480    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.3899    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.5615    1.2923 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24  9  1  0
 16 11  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv0541 05061309182D          

 24 27  0  0  0  0            999 V2000
    2.7366    0.4428    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
    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
    3.5456    0.6020    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
    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
    0.7383    2.0342    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
    2.1836    1.0613    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
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1630    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
   -0.9989    2.2578    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
    5.5084    2.1905    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
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  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 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036726

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
YQNLDLVKFNZFTI-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48707713056592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5,14-dicarboxylic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.941589693000001

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.960536528155044

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.221400113669977

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
90.15329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5,14-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036726
     RDKit          3D
ent-15-Kaurene-17,19-dioic acid
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.7247    1.5599    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.3786    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.7453    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.6985    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.7275    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.8108   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3352   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.3451   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3878   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8043   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4589   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.7995   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.8055   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.5500   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.7200   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.5376   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.0189    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.4157    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.6759    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5298    3.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.0906    1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.7897   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.4668    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.2003    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.6632    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3818    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.5021    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9062    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.0543   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.6015   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    2.3469   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.4934   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.8425   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.3610   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.4578   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -2.2529   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.8313   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.1966   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.1761    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.5082   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.6335   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.9997   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.5905   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6944   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5723   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.1228    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.5256    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.5049    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    2.3010   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.4480    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.3899    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.5615    1.2923 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24  9  1  0
 16 11  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  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       5.108   0.827   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       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       6.618   1.124   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       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       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.263   2.606   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.934   4.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.616   4.038   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      -1.865   4.215   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.905   6.373   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.282   4.089   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    7    8                                                       
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    9   14                                                       
CONECT    7    3   18                                                       
CONECT    8    3   19                                                       
CONECT    9    6   20                                                       
CONECT   10   12   20                                                       
CONECT   11   13   20                                                       
CONECT   12    4   10   13                                                  
CONECT   13   11   12   16                                                  
CONECT   14    6   18   19                                                  
CONECT   15    5   18   20                                                  
CONECT   16   13   21   22                                                  
CONECT   17   19   23   24                                                  
CONECT   18    1    7   14   15                                             
CONECT   19    2    8   14   17                                             
CONECT   20    9   10   11   15                                             
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0036726
HETATM    1  C1  UNL     1      -2.725   1.560   1.776  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.567   0.379   0.800  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.214  -0.745   1.485  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.547  -1.699   1.904  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.578  -0.728   1.659  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.341   0.811  -0.434  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.469   1.335  -1.526  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.445   0.345  -1.943  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.756  -0.388  -0.803  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.281  -1.804  -0.875  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.724  -0.459  -1.050  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.352  -1.800  -0.819  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.841  -1.805  -0.964  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.522  -0.550  -0.505  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.836   0.720  -1.018  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.522   0.538  -0.245  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.008  -0.019   1.052  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.265  -0.416   0.953  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.224  -0.676   2.028  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.899  -0.530   3.224  1.00  0.00           O  
HETATM   21  O4  UNL     1       5.519  -1.091   1.763  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.787   1.790  -0.002  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.407   1.467   0.873  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.113   0.200   0.521  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.898   1.663   2.473  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.627   1.382   2.434  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.933   2.502   1.275  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.264  -0.906   0.952  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.956  -0.054  -0.746  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.102   1.601  -0.167  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.069   2.347  -1.321  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.147   1.493  -2.414  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.656   0.842  -2.550  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.938  -0.361  -2.669  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.885  -2.458  -0.076  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.111  -2.253  -1.888  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.387  -1.831  -0.801  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.899  -0.197  -2.115  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.087  -2.176   0.195  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.964  -2.508  -1.576  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.257  -2.633  -0.349  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.193  -2.000  -2.000  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.574  -0.591  -0.768  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.668   0.694  -2.097  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.402   1.572  -0.645  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.473  -0.123   2.002  1.00  0.00           H  
HETATM   47  H23 UNL     1       6.238  -0.526   1.362  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.439   2.505   0.540  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.487   2.301  -0.940  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.014   1.448   1.912  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.019   2.390   0.829  1.00  0.00           H  
HETATM   52  H28 UNL     1      -0.765  -0.561   1.292  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    6   24
CONECT    3    4    4    5
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   11   24
CONECT   10   35   36   37
CONECT   11   12   16   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   18   43
CONECT   15   16   44   45
CONECT   16   17   22
CONECT   17   18   18   46
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   52
END

HMDB0036726
     RDKit          3D
ent-15-Kaurene-17,19-dioic acid
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.7247    1.5599    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    0.3786    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.7453    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.6985    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.7275    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.8108   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3352   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.3451   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.3878   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8043   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4589   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.7995   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.8055   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.5500   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.7200   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.5376   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.0189    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.4157    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.6759    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5298    3.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.0906    1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.7897   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.4668    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.2003    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.6632    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.3818    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.5021    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.9062    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.0543   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.6015   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    2.3469   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.4934   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.8425   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.3610   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.4578   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -2.2529   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.8313   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.1966   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.1761    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.5082   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.6335   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.9997   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.5905   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6944   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5723   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.1228    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.5256    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.5049    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    2.3010   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.4480    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.3899    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.5615    1.2923 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24  9  1  0
 16 11  1  0
 18 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-15-Kaurene-17,19-dioate	Generator
5,9-Dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5,14-dicarboxylate	Generator

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5,14-dicarboxylic acid

Traditional Name

5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5,14-dicarboxylic acid

CAS Registry Number

88664-29-3

SMILES

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

InChI Identifier

InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)

InChI Key

YQNLDLVKFNZFTI-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036726)
Cell membrane (HMDB: HMDB0036726)

Cellular substructure

Extracellular (HMDB: HMDB0036726)
Membrane (HMDB: HMDB0036726)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036726)

Source

Endogenous

Endogenous (HMDB: HMDB0036726)

Animal

Animal (HMDB: HMDB0036726)

Exogenous

Food

Food (HMDB: HMDB0036726)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036726)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036726)

Cellular process

Cell signaling (HMDB: HMDB0036726)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036726)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036726)

Nutrient

Nutrient (HMDB: HMDB0036726)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036726)

Emulsifier (HMDB: HMDB0036726)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.94	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	36.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.771	31661259
DarkChem	[M-H]-	171.412	31661259
DeepCCS	[M-2H]-	213.296	30932474
DeepCCS	[M+Na]+	189.388	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.5	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-15-Kaurene-17,19-dioic acid	CC12CCCC(C)(C1CCC13CC(CCC21)C(=C3)C(O)=O)C(O)=O	3986.0	Standard polar	33892256
ent-15-Kaurene-17,19-dioic acid	CC12CCCC(C)(C1CCC13CC(CCC21)C(=C3)C(O)=O)C(O)=O	2569.3	Standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid	CC12CCCC(C)(C1CCC13CC(CCC21)C(=C3)C(O)=O)C(O)=O	2862.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-15-Kaurene-17,19-dioic acid,1TMS,isomer #1	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(C=C4C(=O)O[Si](C)(C)C)CCC12	2801.5	Semi standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid,1TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)CCCC2(C)C3CCC4CC3(C=C4C(=O)O)CCC12	2805.9	Semi standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCCC2(C)C3CCC4CC3(C=C4C(=O)O[Si](C)(C)C)CCC12	2682.0	Semi standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid,1TBDMS,isomer #1	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(C=C4C(=O)O[Si](C)(C)C(C)(C)C)CCC12	3040.6	Semi standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid,1TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C3CCC4CC3(C=C4C(=O)O)CCC12	3067.8	Semi standard non polar	33892256
ent-15-Kaurene-17,19-dioic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C3CCC4CC3(C=C4C(=O)O[Si](C)(C)C(C)(C)C)CCC12	3174.0	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-15-Kaurene-17,19-dioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy1-0394000000-6e2ed9dd8d71f466fa5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-15-Kaurene-17,19-dioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03dr-4056900000-291c9dc81d9fb0b78a6e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-15-Kaurene-17,19-dioic acid 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-15-Kaurene-17,19-dioic acid 10V, Positive-QTOF	splash10-00m0-0179000000-dc4abf85960a6d7d4ef4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 20V, Positive-QTOF	splash10-00kr-0192000000-6e796fb86b1b6ce583cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 40V, Positive-QTOF	splash10-00kf-1693000000-b54b4737ebb29cf8c50e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 10V, Negative-QTOF	splash10-001r-0079000000-534a9cf5afea15143301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 20V, Negative-QTOF	splash10-000l-0092000000-92d27f183e62c51e1e34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 40V, Negative-QTOF	splash10-0006-1091000000-f9d97f1f73da37e5d056	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 10V, Positive-QTOF	splash10-000i-0091000000-9c130f8867ed799a6d8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 20V, Positive-QTOF	splash10-00lm-0392000000-0d1a70748dfd137f3669	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 40V, Positive-QTOF	splash10-0aor-1930000000-9c1b12396b97780ea7e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 10V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 20V, Negative-QTOF	splash10-001i-0039000000-7d9c80687e83b3547db8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-15-Kaurene-17,19-dioic acid 40V, Negative-QTOF	splash10-00ll-1092000000-e639e75bf268fd4e8fd9	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

FDB015663

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13858119

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

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-15-Kaurene-17,19-dioic acid (HMDB0036726)

MOL for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

3D MOL for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

3D SDF for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

3D-SDF for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

PDB for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

3D PDB for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

SMILES for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

INCHI for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

Structure for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

3D Structure for HMDB0036726 (ent-15-Kaurene-17,19-dioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra