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 21:51:50 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036697

Secondary Accession Numbers

HMDB36697

Metabolite Identification

Common Name

ent-6,16-Kauradien-19-oic acid

Description

ent-6,16-Kauradien-19-oic 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-6,16-Kauradien-19-oic acid is a weakly acidic compound (based on its pKa).

Structure

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

HMDB0036697
     RDKit          3D
ent-6,16-Kauradien-19-oic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3551    1.9234   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.9489   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.0766   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.2174   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.6473   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.4081   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.3361   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.4119   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.9203   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.3615   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    1.9174   -2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.6614   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.9641    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.5009    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.5205    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.2676    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.7017    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.0888    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.0281    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -0.6747    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.4830    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -1.1855   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.7276    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    2.9187   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.1540   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.9588   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.1934   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.7526   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.3879   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8474   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.6751   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -1.2713   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.1620   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6211    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.0775    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.4640    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.2289    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.5655    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    0.0580    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.9678    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.8344    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -2.4070    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.9350    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.0822    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.8138    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.2322    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5488    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -0.8474   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -2.2015   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.1206   -1.8607 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 22  4  1  0
 16  7  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061309172D          

 22 25  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
    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
    3.5455    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
    0.7382    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    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    2.1629    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
    5.5084    2.1904    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  2  0  0  0  0
 13  1  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  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 15  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 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h7,10,14-16H,1,4-6,8-9,11-12H2,2-3H3,(H,21,22)

> <INCHI_KEY>
CZTZKVUEUYRGFD-UHFFFAOYSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8508563846706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-2-ene-5-carboxylic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.445909107666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.800314485394872

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.48019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-2-ene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036697
     RDKit          3D
ent-6,16-Kauradien-19-oic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3551    1.9234   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.9489   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.0766   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.2174   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.6473   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.4081   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.3361   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.4119   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.9203   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.3615   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    1.9174   -2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.6614   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.9641    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.5009    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.5205    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.2676    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.7017    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.0888    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.0281    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -0.6747    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.4830    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -1.1855   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.7276    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    2.9187   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.1540   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.9588   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.1934   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.7526   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.3879   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8474   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.6751   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -1.2713   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.1620   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6211    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.0775    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.4640    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.2289    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.5655    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    0.0580    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.9678    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.8344    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -2.4070    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.9350    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.0822    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.8138    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.2322    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5488    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -0.8474   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -2.2015   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.1206   -1.8607 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 22  4  1  0
 16  7  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  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      -1.265   2.796   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       7.061   5.474   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       6.618   1.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       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       0.263   2.606   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       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.076   1.981   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   4.037   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
HETATM   22  O   UNK     0      10.282   4.089   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    8    9                                                       
CONECT    5    6   14                                                       
CONECT    6    5   16                                                       
CONECT    7   10   15                                                       
CONECT    8    4   18                                                       
CONECT    9    4   19                                                       
CONECT   10    7   20                                                       
CONECT   11   13   20                                                       
CONECT   12   14   20                                                       
CONECT   13    1   11   14                                                  
CONECT   14    5   12   13                                                  
CONECT   15    7   18   19                                                  
CONECT   16    6   18   20                                                  
CONECT   17   19   21   22                                                  
CONECT   18    2    8   15   16                                             
CONECT   19    3    9   15   17                                             
CONECT   20   10   11   12   16                                             
CONECT   21   17                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0036697
HETATM    1  C1  UNL     1      -4.355   1.923  -0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.523   0.949  -0.342  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.308   1.077  -1.192  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.562  -0.217  -0.831  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.641  -0.647  -1.883  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.667  -0.408  -1.849  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.150   0.336  -0.658  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.634   0.412  -0.689  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.276  -0.920  -1.058  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.015   1.361  -1.764  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.120   1.917  -2.436  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.339   1.661  -2.058  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.236   0.964   0.583  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.571   0.501   1.823  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.069   0.520   1.764  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.543  -0.268   0.555  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.889  -1.702   0.803  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.947  -0.089   0.527  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.656  -1.028   1.482  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.142  -0.675   1.512  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.686  -0.483   0.103  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.731  -1.186  -0.831  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.229   1.728   0.626  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.154   2.919  -0.377  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.514   1.154  -2.255  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.741   1.959  -0.778  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.055  -1.193  -2.744  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.288  -0.753  -2.657  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.776   1.388  -0.714  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.933  -0.847  -1.949  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.504  -1.675  -1.312  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.955  -1.271  -0.232  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.831   1.162  -2.786  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.297   0.621   0.603  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.284   2.077   0.558  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.994  -0.464   2.146  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.846   1.229   2.642  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.740   1.566   1.667  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.698   0.058   2.703  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.416  -1.968   1.795  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.989  -1.834   1.020  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.510  -2.407   0.064  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.156   0.935   0.916  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.538  -2.082   1.250  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.291  -0.814   2.527  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.315   0.232   2.141  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.677  -1.549   1.937  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.704  -0.847  -0.021  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.476  -2.202  -0.552  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.172  -1.121  -1.861  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   21
CONECT    3    4   25   26
CONECT    4    5   18   22
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8   16   29
CONECT    8    9   10   13
CONECT    9   30   31   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   18
CONECT   17   40   41   42
CONECT   18   19   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   48
CONECT   22   49   50
END

HMDB0036697
     RDKit          3D
ent-6,16-Kauradien-19-oic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3551    1.9234   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.9489   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.0766   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.2174   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.6473   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.4081   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.3361   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.4119   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.9203   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.3615   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    1.9174   -2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.6614   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.9641    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.5009    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.5205    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.2676    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.7017    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.0888    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.0281    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -0.6747    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.4830    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -1.1855   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.7276    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    2.9187   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.1540   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.9588   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.1934   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.7526   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.3879   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8474   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.6751   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -1.2713   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.1620   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6211    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.0775    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.4640    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.2289    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.5655    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    0.0580    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.9678    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.8344    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -2.4070    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.9350    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.0822    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.8138    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.2322    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.5488    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -0.8474   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -2.2015   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.1206   -1.8607 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 22  4  1  0
 16  7  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-6,16-Kauradien-19-Oate	Generator
5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-2-ene-5-carboxylate	Generator

Chemical Formula

C₂₀H₂₈O₂

Average Molecular Weight

300.4351

Monoisotopic Molecular Weight

300.20893014

IUPAC Name

5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-2-ene-5-carboxylic acid

Traditional Name

5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-2-ene-5-carboxylic acid

CAS Registry Number

77280-78-5

SMILES

CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O

InChI Identifier

InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h7,10,14-16H,1,4-6,8-9,11-12H2,2-3H3,(H,21,22)

InChI Key

CZTZKVUEUYRGFD-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: HMDB0036697)
Cell membrane (HMDB: HMDB0036697)

Cellular substructure

Extracellular (HMDB: HMDB0036697)
Membrane (HMDB: HMDB0036697)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036697)

Source

Endogenous

Endogenous (HMDB: HMDB0036697)

Plant

Plant (HMDB: HMDB0036697)
Cucurbitaceae (HMDB: HMDB0036697)

Animal

Animal (HMDB: HMDB0036697)

Exogenous

Food

Food (HMDB: HMDB0036697)

Gourd

Japanese pumpkin (FooDB: FOOD00886)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036697)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036697)

Cellular process

Cell signaling (HMDB: HMDB0036697)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036697)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036697)

Nutrient

Nutrient (HMDB: HMDB0036697)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036697)

Emulsifier (HMDB: HMDB0036697)

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	0.00077 g/L	ALOGPS
logP	3.89	ALOGPS
logP	4.45	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.48 m³·mol⁻¹	ChemAxon
Polarizability	34.85 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]+	171.733	31661259
DarkChem	[M-H]-	170.69	31661259
DeepCCS	[M-2H]-	209.854	30932474
DeepCCS	[M+Na]+	185.419	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-6,16-Kauradien-19-oic acid	CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O	3222.3	Standard polar	33892256
ent-6,16-Kauradien-19-oic acid	CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O	2321.2	Standard non polar	33892256
ent-6,16-Kauradien-19-oic acid	CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O	2452.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-6,16-Kauradien-19-oic acid,1TMS,isomer #1	C=C1CC23C=CC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C2CCC1C3	2344.0	Semi standard non polar	33892256
ent-6,16-Kauradien-19-oic acid,1TBDMS,isomer #1	C=C1CC23C=CC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C2CCC1C3	2647.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6,16-Kauradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-0390000000-e535d75a613fb7a52591	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6,16-Kauradien-19-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-052r-4559000000-d523e407bdcc534d55a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6,16-Kauradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-6,16-Kauradien-19-oic 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-6,16-Kauradien-19-oic acid 10V, Positive-QTOF	splash10-0udi-0189000000-7f0a0b79c83649480403	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 20V, Positive-QTOF	splash10-0pb9-0391000000-430fbd1ade3bf6ecaa21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 40V, Positive-QTOF	splash10-014i-4960000000-49be76a9fe407d3e53b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 10V, Negative-QTOF	splash10-0002-0090000000-5e0940e8e363e8d0eff7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 20V, Negative-QTOF	splash10-0a4j-0090000000-2079454b812180f0c410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 40V, Negative-QTOF	splash10-053i-1090000000-d62619415c241318e7d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 10V, Negative-QTOF	splash10-0002-0090000000-344a11f406f20d02412c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 20V, Negative-QTOF	splash10-0002-0090000000-cf2263875a21e31be11f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 40V, Negative-QTOF	splash10-0002-2090000000-72c62c77cacab0293b72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 10V, Positive-QTOF	splash10-0a4i-0092000000-107a4b4fb2f509ae4f96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 20V, Positive-QTOF	splash10-0rk9-0592000000-2f488bcc63f2a9b5e89e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-6,16-Kauradien-19-oic acid 40V, Positive-QTOF	splash10-015i-1920000000-a1aae095646020d1662b	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

FDB015631

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

14635430

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-6,16-Kauradien-19-oic acid (HMDB0036697)

MOL for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

3D MOL for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

3D SDF for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

3D-SDF for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

PDB for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

3D PDB for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

SMILES for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

INCHI for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

Structure for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

3D Structure for HMDB0036697 (ent-6,16-Kauradien-19-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra