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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:59:11 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036810

Secondary Accession Numbers

HMDB36810

Metabolite Identification

Common Name

8alpha,13R-Epoxy-14-labden-19-oic acid

Description

8alpha,13R-Epoxy-14-labden-19-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 8alpha,13R-Epoxy-14-labden-19-oic acid.

Structure

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

HMDB0036810
     RDKit          3D
8alpha,13R-Epoxy-14-labden-19-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.6730   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.7317   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.3205   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.0619    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.6250   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.4120   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.2198   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.8154    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.9742    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -0.7608    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.4504    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6601    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.8833    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.5556   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.8935    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    2.5287    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    2.1531    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.3692    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.5870   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.3551   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.4086   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.3243   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.3590    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    3.6668   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.4991    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.9316   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.7030    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.9798    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3462    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.2701   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0623   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -2.5009   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2840   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.2584   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.7571    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.4706    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.7148    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -1.7160    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.6152    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.3108    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.3649    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    1.6492   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.5288   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.8388   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.9478   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.8766    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.5369    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -0.2140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.3017    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -2.1882   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -2.3846   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.1503   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -0.2602   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.2673   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6659   -2.0766 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23  3  1  0
 21  7  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 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
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END


  Mrv0541 05061309212D          

 23 25  0  0  0  0            999 V2000
   -0.0888    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036810

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)

> <INCHI_KEY>
POQLUTMXUBSNEN-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11905481114947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.690254360333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7040046346892535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235396975519926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.18999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036810
     RDKit          3D
8alpha,13R-Epoxy-14-labden-19-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.6730   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.7317   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.3205   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.0619    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.6250   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.4120   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.2198   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.8154    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.9742    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -0.7608    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.4504    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6601    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.8833    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.5556   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.8935    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    2.5287    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    2.1531    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.3692    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.5870   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.3551   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.4086   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.3243   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.3590    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    3.6668   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.4991    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.9316   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.7030    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.9798    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3462    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.2701   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0623   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -2.5009   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2840   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.2584   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.7571    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7721   -1.7148    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -1.7160    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1230    1.3108    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.3649    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3539    0.9478   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.8766    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.5369    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -0.2140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.3017    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -2.1882   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -2.3846   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.1503   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -0.2602   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.2673   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6659   -2.0766 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23  3  1  0
 21  7  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 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
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  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      -0.166   1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.281  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.124   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.281   1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.838   2.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.106   4.147   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.018   1.640   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.231   2.104   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   17                                                       
CONECT    7   10   11                                                       
CONECT    8   12   15                                                       
CONECT    9   13   14                                                       
CONECT   10    7   18                                                       
CONECT   11    7   19                                                       
CONECT   12    8   17                                                       
CONECT   13    9   20                                                       
CONECT   14    9   18   19                                                  
CONECT   15    8   18   20                                                  
CONECT   16   19   21   22                                                  
CONECT   17    2    6   12   23                                             
CONECT   18    3   10   14   15                                             
CONECT   19    4   11   14   16                                             
CONECT   20    5   13   15   23                                             
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0036810
HETATM    1  C1  UNL     1       3.563   2.673  -0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.997   1.732  -0.754  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.828   0.321  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.093   0.062   0.588  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.709  -0.625  -1.371  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.456  -1.412  -1.481  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.439  -1.220  -0.422  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.155  -0.815   0.843  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.075  -1.974   1.210  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.090  -0.761   1.884  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.733   0.450   1.615  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.176   0.660   0.199  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.674   0.883   0.243  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.233   1.556  -0.992  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.964   1.893   1.296  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.039   2.529   1.815  1.00  0.00           O  
HETATM   17  O2  UNL     1      -4.265   2.153   1.722  1.00  0.00           O  
HETATM   18  C16 UNL     1      -3.422  -0.369   0.601  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.899  -1.587  -0.073  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.894  -1.355  -1.149  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.770  -0.409  -0.769  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.441   0.324  -2.088  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.784   0.359   0.643  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.662   3.667  -0.436  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.945   2.499   0.965  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.627   1.932  -1.743  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.939   0.703   0.225  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.445  -0.980   0.470  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.941   0.346   1.645  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.644  -1.270  -1.375  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.858  -0.062  -2.344  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.778  -2.501  -1.544  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.956  -1.284  -2.482  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.064  -2.258  -0.140  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.390  -2.757   1.655  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.525  -2.471   0.351  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.772  -1.715   2.025  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.488  -1.716   1.888  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.604  -0.615   2.875  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.123   1.311   2.020  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.590   0.365   2.349  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.766   1.649  -0.107  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.734   2.529  -1.092  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.295   1.839  -0.689  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.354   0.948  -1.867  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.503   1.877   2.672  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.410  -0.537   1.693  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.483  -0.214   0.249  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.456  -2.302   0.671  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.721  -2.188  -0.565  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.431  -2.385  -1.324  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.333  -1.150  -2.149  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.731  -0.260  -2.964  1.00  0.00           H  
HETATM   54  H31 UNL     1      -1.025   1.267  -2.134  1.00  0.00           H  
HETATM   55  H32 UNL     1       0.615   0.666  -2.077  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   23
CONECT    4   27   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   21   34
CONECT    8    9   10   23
CONECT    9   35   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   21   42
CONECT   13   14   15   18
CONECT   14   43   44   45
CONECT   15   16   16   17
CONECT   17   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22
CONECT   22   53   54   55
END

HMDB0036810
     RDKit          3D
8alpha,13R-Epoxy-14-labden-19-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.6730   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.7317   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.3205   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.0619    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.6250   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.4120   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.2198   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.8154    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.9742    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -0.7608    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.4504    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6601    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.8833    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.5556   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.8935    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    2.5287    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    2.1531    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.3692    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.5870   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.3551   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.4086   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.3243   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.3590    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    3.6668   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.4991    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.9316   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.7030    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.9798    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3462    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.2701   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0623   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -2.5009   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2840   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.2584   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -2.7571    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.4706    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.7148    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -1.7160    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.6152    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.3108    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.3649    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    1.6492   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.5288   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.8388   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.9478   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.8766    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.5369    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -0.2140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.3017    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -2.1882   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -2.3846   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.1503   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -0.2602   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.2673   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6659   -2.0766 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23  3  1  0
 21  7  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 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
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8a,13R-Epoxy-14-labden-19-Oate	Generator
8a,13R-Epoxy-14-labden-19-Oic acid	Generator
8alpha,13R-Epoxy-14-labden-19-Oate	Generator
8Α,13R-epoxy-14-labden-19-Oate	Generator
8Α,13R-epoxy-14-labden-19-Oic acid	Generator
3-Ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-carboxylate	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

Traditional Name

3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

CAS Registry Number

56687-75-3

SMILES

CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C

InChI Identifier

InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)

InChI Key

POQLUTMXUBSNEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Polycyclic triterpenoid
Naphthopyran
Naphthalene
Oxane
Pyran
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036810)
Cell membrane (HMDB: HMDB0036810)

Cellular substructure

Extracellular (HMDB: HMDB0036810)
Membrane (HMDB: HMDB0036810)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036810)

Source

Endogenous

Endogenous (HMDB: HMDB0036810)

Animal

Animal (HMDB: HMDB0036810)

Exogenous

Food

Food (HMDB: HMDB0036810)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036810)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036810)

Cellular process

Cell signaling (HMDB: HMDB0036810)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036810)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036810)

Nutrient

Nutrient (HMDB: HMDB0036810)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036810)

Emulsifier (HMDB: HMDB0036810)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 - 85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 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	0.00042 g/L	ALOGPS
logP	4.87	ALOGPS
logP	4.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.19 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.087	31661259
DarkChem	[M-H]-	171.478	31661259
DeepCCS	[M+H]+	181.225	30932474
DeepCCS	[M-H]-	178.867	30932474
DeepCCS	[M-2H]-	212.352	30932474
DeepCCS	[M+Na]+	188.183	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8alpha,13R-Epoxy-14-labden-19-oic acid	CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C	2883.3	Standard polar	33892256
8alpha,13R-Epoxy-14-labden-19-oic acid	CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C	2196.3	Standard non polar	33892256
8alpha,13R-Epoxy-14-labden-19-oic acid	CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C	2386.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8alpha,13R-Epoxy-14-labden-19-oic acid,1TMS,isomer #1	C=CC1(C)CCC2C(C)(CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC23C)O1	2325.1	Semi standard non polar	33892256
8alpha,13R-Epoxy-14-labden-19-oic acid,1TBDMS,isomer #1	C=CC1(C)CCC2C(C)(CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC23C)O1	2594.7	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 - 8alpha,13R-Epoxy-14-labden-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-0393000000-404d21f1a8fe839f9cdb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-004i-2049000000-bb0ea52097663adf2f29	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha,13R-Epoxy-14-labden-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 - 8alpha,13R-Epoxy-14-labden-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 - 8alpha,13R-Epoxy-14-labden-19-oic acid 10V, Positive-QTOF	splash10-0fk9-2079000000-07c2e10ecb46e1625bce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 20V, Positive-QTOF	splash10-0uds-3091000000-97cbfdc77781f421684d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 40V, Positive-QTOF	splash10-0gb9-9630000000-b3b6f1e2d80dcf52336e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 10V, Negative-QTOF	splash10-014i-1059000000-c47fd86602fe8aeb4862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 20V, Negative-QTOF	splash10-00or-2093000000-94fda46ff2735cf3a2db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 40V, Negative-QTOF	splash10-0159-9070000000-60d6ebc0fdc570426909	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 10V, Positive-QTOF	splash10-00di-0093000000-92af7bdefce63967ad64	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 20V, Positive-QTOF	splash10-01b9-1892000000-a010ce3df7dbdbcb5498	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 40V, Positive-QTOF	splash10-066r-5910000000-2a2902444d1df217a5d2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 10V, Negative-QTOF	splash10-014i-0009000000-e9172f49e67d0b8f9e55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 20V, Negative-QTOF	splash10-014i-0009000000-48b5f68444c613d7530f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha,13R-Epoxy-14-labden-19-oic acid 40V, Negative-QTOF	splash10-014i-2029000000-8bf6713581f1ebbd295b	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

FDB015756

KNApSAcK ID

C00022380

Chemspider ID

35014256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14589048

PDB ID

Not Available

ChEBI ID

175100

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857321

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 8alpha,13R-Epoxy-14-labden-19-oic acid (HMDB0036810)

MOL for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

3D MOL for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

3D SDF for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

3D-SDF for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

PDB for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

3D PDB for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

SMILES for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

INCHI for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

Structure for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

3D Structure for HMDB0036810 (8alpha,13R-Epoxy-14-labden-19-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra