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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:04 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030960

Secondary Accession Numbers

HMDB30960

Metabolite Identification

Common Name

Obtusilactone A

Description

Obtusilactone A belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Obtusilactone A has been detected, but not quantified in, herbs and spices. This could make obtusilactone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Obtusilactone A.

Structure

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

HMDB0030960
     RDKit          3D
Obtusilactone A
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.9842   -1.2050    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.1652    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -0.4064    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2532    2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    0.3580    2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -0.9439    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.7389   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.3070   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.4082   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.5601   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.2555   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.6605   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.4629   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    2.3564   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.6269   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6540   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.3222    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.2905    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.7798    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -1.7082    2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -1.9527    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -2.2838    0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -1.8519    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -0.6346    3.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3526   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.9213   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.0254    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -1.1471   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.9052   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.0855   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.2360   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.9709   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8910   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.3011   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.0144   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.1394   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.8315   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    3.0125   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    3.0332   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.0551   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.3280   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    0.2162   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.1729   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    2.0761    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    1.7758    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.7466    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -0.2129    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.3757    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.4020    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -2.7550    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.4048    3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -1.7282    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -2.8149    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -1.6470    0.4524 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END


  Mrv0541 02241216332D          

 22 22  0  0  0  0            999 V2000
   -4.4916    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030960

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-

> <INCHI_KEY>
FCLYKYQBTSMTJB-ICFOKQHNSA-N

> <FORMULA>
C19H32O3

> <MOLECULAR_WEIGHT>
308.4556

> <EXACT_MASS>
308.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.843180958986466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
5.8568609380000005

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.12805058116303

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.86557383740255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.54169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030960
     RDKit          3D
Obtusilactone A
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.9842   -1.2050    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.1652    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -0.4064    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2532    2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    0.3580    2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -0.9439    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.7389   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.3070   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.4082   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.5601   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.2555   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.6605   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.4629   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    2.3564   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.6269   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6540   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.3222    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.2905    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.7798    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -1.7082    2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -1.9527    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -2.2838    0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -1.8519    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -0.6346    3.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3526   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.9213   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.0254    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -1.1471   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.9052   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.0855   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.2360   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.9709   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8910   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.3011   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.0144   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.1394   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.8315   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    3.0125   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    3.0332   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.0551   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.3280   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    0.2162   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.1729   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    2.0761    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    1.7758    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.7466    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -0.2129    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.3757    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.4020    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -2.7550    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.4048    3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -1.7282    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -2.8149    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -1.6470    0.4524 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.384   3.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.177   2.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.177   1.284   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.384   0.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.384   0.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.874   0.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.817  -0.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.306   0.075   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.248  -1.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.701  -2.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.794  -3.701   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.284  -3.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.680  -1.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.680  -1.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.737  -2.794   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.247  -2.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.701  -0.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.211  -0.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.665   0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.759   2.039   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.247   2.039   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.665   3.248   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22    2   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0030960
HETATM    1  C1  UNL     1       7.984  -1.205   2.930  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.703  -1.165   2.660  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.703  -0.406   3.284  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.649  -0.253   2.378  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.555   0.358   2.531  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.011  -0.944   1.147  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.567  -0.739  -0.077  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.561   0.307  -0.389  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.347  -0.408  -0.946  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.239   0.560  -1.307  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.098  -0.256  -1.844  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.034   0.660  -2.227  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.554   1.463  -1.077  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.677   2.356  -1.494  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.861   1.627  -2.054  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.461   0.654  -1.061  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.934   1.322   0.185  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.518   0.290   1.114  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.570  -0.780   1.536  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.358  -1.708   2.469  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.021  -1.953   1.591  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.891  -2.284   0.559  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.617  -1.852   2.344  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.465  -0.635   3.702  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.943  -1.353  -0.911  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.990   0.921  -1.249  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.362   1.025   0.390  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.024  -1.147  -0.185  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.656  -0.905  -1.888  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.962   1.085  -0.366  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.616   1.236  -2.076  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.274  -0.971  -1.061  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.428  -0.891  -2.681  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.735   1.301  -3.081  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.842  -0.014  -2.636  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.719   2.139  -0.749  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.808   0.831  -0.207  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.288   3.012  -2.314  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.931   3.033  -0.663  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.539   1.055  -2.942  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.639   2.328  -2.414  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.365   0.216  -1.576  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.794  -0.173  -0.824  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.726   2.076   0.004  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.053   1.776   0.703  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.946   0.747   2.030  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.345  -0.213   0.537  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.736  -0.376   2.150  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.157  -1.402   0.737  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.988  -2.755   2.377  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.209  -1.405   3.520  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.432  -1.728   2.193  1.00  0.00           H  
HETATM   53  H31 UNL     1       5.480  -2.815   1.993  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.617  -1.647   0.452  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   21
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   50   51   52
CONECT   21   22   53
CONECT   22   54
END

HMDB0030960
     RDKit          3D
Obtusilactone A
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.9842   -1.2050    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.1652    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -0.4064    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2532    2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    0.3580    2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -0.9439    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.7389   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.3070   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.4082   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.5601   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.2555   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.6605   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.4629   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    2.3564   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.6269   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6540   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    1.3222    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.2905    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.7798    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -1.7082    2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -1.9527    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -2.2838    0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -1.8519    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -0.6346    3.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3526   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.9213   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.0254    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -1.1471   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.9052   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.0855   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.2360   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.9709   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8910   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.3011   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.0144   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.1394   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.8315   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    3.0125   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    3.0332   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.0551   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.3280   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    0.2162   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.1729   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    2.0761    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    1.7758    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.7466    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -0.2129    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.3757    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.4020    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -2.7550    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.4048    3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -1.7282    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -2.8149    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -1.6470    0.4524 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Borbonol	HMDB

Chemical Formula

C₁₉H₃₂O₃

Average Molecular Weight

308.4556

Monoisotopic Molecular Weight

308.23514489

IUPAC Name

(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

Traditional Name

(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

CAS Registry Number

56522-15-7

SMILES

CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O

InChI Identifier

InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-

InChI Key

FCLYKYQBTSMTJB-ICFOKQHNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Enol ester
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030960)
Membrane (HMDB: HMDB0030960)

Source

Endogenous

Endogenous (HMDB: HMDB0030960)

Exogenous

Exogenous (HMDB: HMDB0030960)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

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	1.09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	6.44	ALOGPS
logP	5.86	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	91.54 m³·mol⁻¹	ChemAxon
Polarizability	38.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	181.458	31661259
DarkChem	[M-H]-	180.164	31661259
DeepCCS	[M+H]+	181.484	30932474
DeepCCS	[M-H]-	178.953	30932474
DeepCCS	[M-2H]-	212.136	30932474
DeepCCS	[M+Na]+	188.524	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.89 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4234 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3173.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	585.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	304.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1009.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	901.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2078.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	643.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1924.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	724.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	666.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	546.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Obtusilactone A	CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	3208.5	Standard polar	33892256
Obtusilactone A	CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2314.8	Standard non polar	33892256
Obtusilactone A	CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2454.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Obtusilactone A,1TMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)C1O[Si](C)(C)C	2486.6	Semi standard non polar	33892256
Obtusilactone A,1TBDMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)C1O[Si](C)(C)C(C)(C)C	2743.9	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 - Obtusilactone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-7490000000-f8701103ffcdf93ec73b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Obtusilactone A GC-MS (1 TMS) - 70eV, Positive	splash10-00tk-9345000000-6812eb44f727290bf49c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Obtusilactone A 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 - Obtusilactone A 10V, Positive-QTOF	splash10-0a4i-1329000000-4642b408fe2eab5b83a3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 20V, Positive-QTOF	splash10-0a4j-3941000000-4b38b5053575162e555e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 40V, Positive-QTOF	splash10-0a4l-8920000000-b2504804c19a71a497c9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 10V, Negative-QTOF	splash10-0a4i-0019000000-7a4989bcacb77df0a7c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 20V, Negative-QTOF	splash10-08g0-2295000000-a5f46d479e32db02befa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 40V, Negative-QTOF	splash10-066r-9050000000-6503d54223801c8a4cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 10V, Positive-QTOF	splash10-0a4i-0129000000-dbca0ff7250103fba3eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 20V, Positive-QTOF	splash10-0a5i-8693000000-d6464ba5c0b66c14af0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 40V, Positive-QTOF	splash10-052f-9200000000-a124569052a07b0d339a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 10V, Negative-QTOF	splash10-0a4i-0009000000-42e01b71e271256a4277	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 20V, Negative-QTOF	splash10-052f-9044000000-84fb6ee904845800a789	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusilactone A 40V, Negative-QTOF	splash10-0lyc-7290000000-7dc6726470b19fa43e7e	2021-09-25	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

FDB017731

KNApSAcK ID

C00048028

Chemspider ID

8623436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10448019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Obtusilactone A (HMDB0030960)

MOL for HMDB0030960 (Obtusilactone A)

3D MOL for HMDB0030960 (Obtusilactone A)

3D SDF for HMDB0030960 (Obtusilactone A)

3D-SDF for HMDB0030960 (Obtusilactone A)

PDB for HMDB0030960 (Obtusilactone A)

3D PDB for HMDB0030960 (Obtusilactone A)

SMILES for HMDB0030960 (Obtusilactone A)

INCHI for HMDB0030960 (Obtusilactone A)

Structure for HMDB0030960 (Obtusilactone A)

3D Structure for HMDB0030960 (Obtusilactone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra