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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:53:02 UTC

Update Date

2021-09-24 02:53:02 UTC

HMDB ID

HMDB0303568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ent-16-Kauren-19-ol

Description

ent-16-Kauren-19-ol, also known as ent-kaurenol or kaur-16-en-18-ol, 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-16-Kauren-19-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0303568
     RDKit          3D
ent-16-Kauren-19-ol
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.2668    0.5816   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.2263   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.3667   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4528   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.7101   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.6997   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.4059   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6063   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.0701   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.2007   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    0.0244   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.5221    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.4183    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -0.4525    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7006    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.0673   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.7975   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.9462    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.7750    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.4223    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    0.4813    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    1.0549   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.4129    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.2143   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.5501   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.1323   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    2.5058    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    2.1101    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.4588   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.1980   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.0870   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    2.7854   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.2754   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.2861   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1615   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -0.4739   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.2535    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    1.5448    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0187    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -1.4210    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2396    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.5655    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.2198   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.3246    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.8321    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.0234   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.8695   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -2.2696    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.4761    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -2.1714   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4025    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.0157    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.4669    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 17  4  1  0
 21  4  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

  Mrv1652306222023522D          

 21 24  0  0  0  0            999 V2000
   -0.6778    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303568

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3

> <INCHI_KEY>
TUJQVRFWMWRMIO-UHFFFAOYSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24584391534464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.335367008666668

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592349954751715

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2275061297915997

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.42109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303568
     RDKit          3D
ent-16-Kauren-19-ol
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.2668    0.5816   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.2263   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.3667   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4528   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.7101   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.6997   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.4059   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6063   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.0701   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.2007   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    0.0244   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.5221    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.4183    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -0.4525    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7006    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.0673   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.7975   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.9462    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.7750    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.4223    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    0.4813    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    1.0549   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.4129    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.2143   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.5501   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.1323   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    2.5058    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    2.1101    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.4588   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.1980   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.0870   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    2.7854   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.2754   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.2861   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1615   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -0.4739   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.2535    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    1.5448    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0187    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -1.4210    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2396    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.5655    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.2198   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.3246    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.8321    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.0234   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.8695   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -2.2696    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.4761    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -2.1714   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4025    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.0157    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.4669    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 17  4  1  0
 21  4  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.108   0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.722   0.398   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.934   4.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.616   4.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.933   3.166   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.904   6.373   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    8    9                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7   10   16                                                       
CONECT    8    4   18                                                       
CONECT    9    4   19                                                       
CONECT   10    7   20                                                       
CONECT   11   14   20                                                       
CONECT   12   15   20                                                       
CONECT   13   18   21                                                       
CONECT   14    1   11   15                                                  
CONECT   15    5   12   14                                                  
CONECT   16    7   18   19                                                  
CONECT   17    6   19   20                                                  
CONECT   18    2    8   13   16                                             
CONECT   19    3    9   16   17                                             
CONECT   20   10   11   12   17                                             
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0303568
HETATM    1  C1  UNL     1       5.267   0.582  -0.553  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.040   0.226  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.833   0.367  -1.133  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.659   0.453  -0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.939   1.710  -0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.532   1.700  -0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.207   0.406  -0.712  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.665   0.606  -0.498  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.986   2.070  -0.902  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.543  -0.201  -1.440  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.897   0.024  -1.193  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.095   0.522   0.937  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.341  -0.418   1.800  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.852  -0.453   1.549  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.579  -0.701   0.098  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.145  -2.067  -0.240  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.877  -0.797  -0.268  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.603  -1.946   0.360  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.063  -1.775   0.559  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.549  -0.422   0.944  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.337   0.481   1.222  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.562   1.055  -1.484  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.058   0.413   0.169  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.868   1.214  -1.814  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.762  -0.550  -1.755  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.251   2.132  -1.456  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.316   2.506   0.261  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.866   2.110   0.614  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.917   2.459  -1.107  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.033   0.198  -1.789  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.118   2.087  -0.853  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.666   2.785  -0.149  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.749   2.275  -1.941  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.383  -1.286  -1.355  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.385   0.162  -2.496  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.393  -0.474  -1.889  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.171   0.254   0.995  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.999   1.545   1.402  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.422  -0.019   2.865  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.808  -1.421   1.900  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.442  -1.240   2.207  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.494   0.566   1.878  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.176  -2.220  -1.334  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.072  -2.325   0.286  1.00  0.00           H  
HETATM   45  H24 UNL     1      -0.409  -2.832   0.154  1.00  0.00           H  
HETATM   46  H25 UNL     1       0.860  -1.023  -1.382  1.00  0.00           H  
HETATM   47  H26 UNL     1       1.518  -2.869  -0.297  1.00  0.00           H  
HETATM   48  H27 UNL     1       1.158  -2.270   1.325  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.384  -2.476   1.386  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.628  -2.171  -0.332  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.259  -0.403   1.774  1.00  0.00           H  
HETATM   52  H31 UNL     1       1.804  -0.016   2.023  1.00  0.00           H  
HETATM   53  H32 UNL     1       2.752   1.467   1.474  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   20
CONECT    3    4   24   25
CONECT    4    5   17   21
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   15   30
CONECT    8    9   10   12
CONECT    9   31   32   33
CONECT   10   11   34   35
CONECT   11   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   18   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51
CONECT   21   52   53
END

HMDB0303568
     RDKit          3D
ent-16-Kauren-19-ol
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.2668    0.5816   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.2263   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.3667   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4528   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.7101   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.6997   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.4059   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6063   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.0701   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.2007   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    0.0244   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.5221    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.4183    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -0.4525    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.7006    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.0673   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.7975   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.9462    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.7750    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.4223    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    0.4813    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    1.0549   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.4129    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.2143   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.5501   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.1323   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    2.5058    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    2.1101    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.4588   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.1980   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.0870   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    2.7854   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.2754   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.2861   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1615   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -0.4739   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.2535    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    1.5448    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0187    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -1.4210    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2396    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.5655    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.2198   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.3246    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.8321    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.0234   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.8695   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -2.2696    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.4761    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -2.1714   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4025    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.0157    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.4669    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 17  4  1  0
 21  4  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Kaur-16-en-18-ol	HMDB
ent-Kaur-16-en-19-ol	HMDB
ent-Kaurenol	HMDB
Kaur-16-en-18-ol	HMDB
Kaurenol	HMDB
Kaur-16-en-15-ol	MeSH
ent-Kaur-16-en-15 beta-ol	MeSH

Chemical Formula

C₂₀H₃₂O

Average Molecular Weight

288.4675

Monoisotopic Molecular Weight

288.245315646

IUPAC Name

{5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-5-yl}methanol

Traditional Name

{5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-5-yl}methanol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3

InChI Key

TUJQVRFWMWRMIO-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
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (ENT-KAUR-16-EN-19-OL )

Ontology

Not Available

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
logP	3.98	ALOGPS
logP	4.34	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.42 m³·mol⁻¹	ChemAxon
Polarizability	35.25 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
AllCCS	[M+H]+	174.911	32859911
AllCCS	[M+H-H2O]+	171.853	32859911
AllCCS	[M+Na]+	178.557	32859911
AllCCS	[M+NH4]+	177.743	32859911
AllCCS	[M-H]-	180.313	32859911
AllCCS	[M+Na-2H]-	180.554	32859911
AllCCS	[M+HCOO]-	180.954	32859911
DeepCCS	[M-2H]-	204.803	30932474
DeepCCS	[M+Na]+	180.368	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-16-Kauren-19-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-0290000000-be11e2be7f27ebf79b5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-16-Kauren-19-ol GC-MS (1 TMS) - 70eV, Positive	splash10-007k-3339000000-46481719f37936ff8f00	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 10V, Positive-QTOF	splash10-0079-0090000000-ca1792c4b83ab336c4ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 20V, Positive-QTOF	splash10-00dr-0390000000-8549754858080025627b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 40V, Positive-QTOF	splash10-0006-4950000000-d4a5ae3bc0b12906e423	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 10V, Negative-QTOF	splash10-000i-0090000000-01f2dcb2014f7de995e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 20V, Negative-QTOF	splash10-052r-0090000000-59d1cb39a5a19831fa88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 40V, Negative-QTOF	splash10-0abc-0090000000-68fc9bf407c993e557f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 10V, Positive-QTOF	splash10-059i-0090000000-f27be353d28c12c48d7c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 20V, Positive-QTOF	splash10-00dr-1590000000-e5c351fefab461b8f00f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 40V, Positive-QTOF	splash10-0609-4940000000-4f0c45f2b342dee368cb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 10V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 20V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-16-Kauren-19-ol 40V, Negative-QTOF	splash10-000i-0090000000-5863dbdabfc047b6bff3	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030849

KNApSAcK ID

Not Available

Chemspider ID

24784844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529650

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

Not Available

Showing metabocard for ent-16-Kauren-19-ol (HMDB0303568)

MOL for HMDB0303568 (ent-16-Kauren-19-ol)

3D MOL for HMDB0303568 (ent-16-Kauren-19-ol)

3D SDF for HMDB0303568 (ent-16-Kauren-19-ol)

3D-SDF for HMDB0303568 (ent-16-Kauren-19-ol)

PDB for HMDB0303568 (ent-16-Kauren-19-ol)

3D PDB for HMDB0303568 (ent-16-Kauren-19-ol)

SMILES for HMDB0303568 (ent-16-Kauren-19-ol)

INCHI for HMDB0303568 (ent-16-Kauren-19-ol)

Structure for HMDB0303568 (ent-16-Kauren-19-ol)

3D Structure for HMDB0303568 (ent-16-Kauren-19-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra