Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:57 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035276

Secondary Accession Numbers

HMDB35276

Metabolite Identification

Common Name

8alpha-13(16),14-Labdadien-8-ol

Description

8alpha-13(16),14-Labdadien-8-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 8alpha-13(16),14-Labdadien-8-ol.

Structure

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

HMDB0035276
     RDKit          3D
8alpha-13(16),14-Labdadien-8-ol
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.7936    0.5599   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.3747   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.6949    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -1.6273    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.0592   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.4385    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.2242   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    1.6863   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    2.1210    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.2784   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.3527   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.3354   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.2955    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.4437    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -0.9024   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.5652    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.5443    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.4025    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.3070    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5703   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.6582   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    0.7816   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    1.0965   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.9107    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -2.1673    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.9339    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.1340   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.1447   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.2934    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -1.5200   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.1342   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.3710    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.9798    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    2.5321    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.2439   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.2160   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.7375    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.8849   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.9023   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.8227    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -0.8697   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.9421   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.2181   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    0.4870    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.6032    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.3996    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.5235    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.5661    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5033    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -2.2679    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.8844    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.3763    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.5729   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -1.2397   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9277   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  7  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END


  Mrv0541 05061308202D          

 21 22  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  2  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035276

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3

> <INCHI_KEY>
JTWQQJDENGGSBJ-UHFFFAOYSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.217882528116945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.226465872999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.435451689207058

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035276
     RDKit          3D
8alpha-13(16),14-Labdadien-8-ol
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.7936    0.5599   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.3747   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.6949    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -1.6273    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.0592   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.4385    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.2242   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    1.6863   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    2.1210    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.2784   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.3527   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.3354   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.2955    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.4437    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -0.9024   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.5652    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.5443    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.4025    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.3070    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5703   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.6582   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    0.7816   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    1.0965   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.9107    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -2.1673    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.9339    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.1340   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.1447   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.2934    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -1.5200   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.1342   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.3710    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.9798    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    2.5321    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.2439   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.2160   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.7375    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.8849   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.9023   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.8227    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -0.8697   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.9421   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.2181   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    0.4870    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.6032    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.3996    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.5235    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.5661    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5033    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -2.2679    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.8844    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.3763    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.5729   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -1.2397   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9277   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  7  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.187   2.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.197   3.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.153   4.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.143   6.067   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   15                                                       
CONECT    8   12   13                                                       
CONECT    9   10   15                                                       
CONECT   10    9   17                                                       
CONECT   11   14   16                                                       
CONECT   12    8   18                                                       
CONECT   13    8   19                                                       
CONECT   14   11   20                                                       
CONECT   15    2    7    9                                                  
CONECT   16   11   18   19                                                  
CONECT   17   10   19   20                                                  
CONECT   18    3    4   12   16                                             
CONECT   19    5   13   16   17                                             
CONECT   20    6   14   17   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0035276
HETATM    1  C1  UNL     1       5.794   0.560  -1.154  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.540  -0.375  -0.260  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.191  -0.695   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.970  -1.627   1.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.068   0.059  -0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.777  -0.438   0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.539   0.224  -0.401  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.517   1.686  -0.159  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.008   2.121   1.192  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.431   2.278  -1.065  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.796   2.353  -0.525  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.816   1.335  -1.007  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.890   0.295   0.058  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.186  -0.444   0.125  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.723  -0.902  -1.180  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.207   0.565   0.683  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.088  -1.544   1.141  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.894  -1.402   2.020  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.574  -1.307   1.284  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.668  -0.570  -0.026  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.812  -1.658  -1.099  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.803   0.782  -1.447  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.948   1.097  -1.584  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.364  -0.911   0.170  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.810  -2.167   1.476  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.005  -1.934   1.408  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.089  -0.134  -1.559  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.243   1.145  -0.333  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.862  -0.293   1.251  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.719  -1.520  -0.094  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.686   0.134  -1.536  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.948   1.371   1.976  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.352   2.980   1.507  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.036   2.532   1.187  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.467   3.244  -0.866  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.715   3.216  -1.176  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.212   2.738   0.453  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.768   1.885  -1.130  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.462   0.902  -1.967  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.806   0.823   1.045  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.832  -0.870  -1.136  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.474  -1.942  -1.449  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.431  -0.218  -2.001  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.174   0.487   0.169  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.858   1.603   0.570  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.390   0.400   1.756  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.975  -1.523   1.848  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.170  -2.566   0.701  1.00  0.00           H  
HETATM   49  H28 UNL     1      -1.983  -0.503   2.658  1.00  0.00           H  
HETATM   50  H29 UNL     1      -1.855  -2.268   2.699  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.136  -0.884   2.007  1.00  0.00           H  
HETATM   52  H31 UNL     1      -0.241  -2.376   1.136  1.00  0.00           H  
HETATM   53  H32 UNL     1      -1.270  -2.573  -0.734  1.00  0.00           H  
HETATM   54  H33 UNL     1      -1.260  -1.240  -2.023  1.00  0.00           H  
HETATM   55  H34 UNL     1       0.227  -1.928  -1.380  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4    4    5
CONECT    4   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   20   31
CONECT    8    9   10   11
CONECT    9   32   33   34
CONECT   10   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   20   40
CONECT   14   15   16   17
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21
CONECT   21   53   54   55
END

HMDB0035276
     RDKit          3D
8alpha-13(16),14-Labdadien-8-ol
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.7936    0.5599   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.3747   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.6949    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -1.6273    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.0592   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.4385    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.2242   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    1.6863   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    2.1210    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.2784   -1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.3527   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.3354   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.2955    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.4437    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -0.9024   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.5652    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.5443    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.4025    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.3070    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5703   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.6582   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    0.7816   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    1.0965   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.9107    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -2.1673    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.9339    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.1340   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.1447   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.2934    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -1.5200   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.1342   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.3710    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.9798    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    2.5321    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.2439   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.2160   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.7375    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.8849   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.9023   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.8227    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -0.8697   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.9421   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.2181   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    0.4870    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.6032    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.3996    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.5235    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.5661    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5033    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -2.2679    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.8844    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.3763    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.5729   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -1.2397   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9277   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  7  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8a-13(16),14-Labdadien-8-ol	Generator
8Α-13(16),14-labdadien-8-ol	Generator
Isoabienol	HMDB, MeSH

Chemical Formula

C₂₀H₃₄O

Average Molecular Weight

290.4834

Monoisotopic Molecular Weight

290.26096571

IUPAC Name

2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-2-ol

Traditional Name

2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1H-naphthalen-2-ol

CAS Registry Number

10207-79-1

SMILES

CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12

InChI Identifier

InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3

InChI Key

JTWQQJDENGGSBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035276)

Source

Endogenous

Endogenous (HMDB: HMDB0035276)

Plant

Plant (HMDB: HMDB0035276)

Exogenous

Food

Food (HMDB: HMDB0035276)

Exogenous (HMDB: HMDB0035276)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035276)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035276)

Lipid metabolism pathway (HMDB: HMDB0035276)

Cellular process

Cell signaling (HMDB: HMDB0035276)

Biochemical process

Lipid transport (HMDB: HMDB0035276)

Role

Biological role

Energy source (HMDB: HMDB0035276)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035276)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 - 68.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.04 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	0.00022 g/L	ALOGPS
logP	5.17	ALOGPS
logP	5.23	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-0.44	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	4	ChemAxon
Refractivity	91.16 m³·mol⁻¹	ChemAxon
Polarizability	36.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.856	31661259
DarkChem	[M-H]-	163.631	31661259
DeepCCS	[M-2H]-	206.349	30932474
DeepCCS	[M+Na]+	181.914	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.0	32859911
AllCCS	[M+Na]+	178.8	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	184.1	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.	8.31 minutes	32390414
Predicted by Siyang on May 30, 2022	23.0546 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2933.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	727.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	266.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	357.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	563.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1053.3 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	1104.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1914.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	589.2 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	1941.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	745.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	531.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	739.0 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8alpha-13(16),14-Labdadien-8-ol	CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12	2590.6	Standard polar	33892256
8alpha-13(16),14-Labdadien-8-ol	CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12	2061.1	Standard non polar	33892256
8alpha-13(16),14-Labdadien-8-ol	CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12	2118.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8alpha-13(16),14-Labdadien-8-ol,1TMS,isomer #1	C=CC(=C)CCC1C(C)(O[Si](C)(C)C)CCC2C(C)(C)CCCC21C	2157.1	Semi standard non polar	33892256
8alpha-13(16),14-Labdadien-8-ol,1TBDMS,isomer #1	C=CC(=C)CCC1C(C)(O[Si](C)(C)C(C)(C)C)CCC2C(C)(C)CCCC21C	2433.5	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-13(16),14-Labdadien-8-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0209-1490000000-aafb870a98d859bafde6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000t-7259000000-a26c0a8639e68077d847	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 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-13(16),14-Labdadien-8-ol 10V, Positive-QTOF	splash10-00dl-1090000000-f789139b98094885d9cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 20V, Positive-QTOF	splash10-01c0-5290000000-6b07311770508634f2dc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 40V, Positive-QTOF	splash10-0uyi-9580000000-be50d50642c495856265	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 10V, Negative-QTOF	splash10-000i-0090000000-d6478562fdbd4502c00c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 20V, Negative-QTOF	splash10-000i-0090000000-4803169bb0c17e3cd430	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 40V, Negative-QTOF	splash10-0ab9-2190000000-7260da590bb2759c4313	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 10V, Negative-QTOF	splash10-000i-0090000000-e782630883d1b4130674	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 20V, Negative-QTOF	splash10-000i-0090000000-aa74b8289270c1629502	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 40V, Negative-QTOF	splash10-0aou-6590000000-df3d12dcb9659fcb0688	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 10V, Positive-QTOF	splash10-0kml-0190000000-9d4d508bb5584a20da3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 20V, Positive-QTOF	splash10-05mx-5890000000-4dc7976019cdc9e85ce3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-13(16),14-Labdadien-8-ol 40V, Positive-QTOF	splash10-0fdo-9400000000-dfdcf28d460262a08dc3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013938

KNApSAcK ID

C00022765

Chemspider ID

4341272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5168698

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848751

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-13(16),14-Labdadien-8-ol (HMDB0035276)

MOL for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

3D MOL for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

3D SDF for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

3D-SDF for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

PDB for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

3D PDB for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

SMILES for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

INCHI for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

Structure for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

3D Structure for HMDB0035276 (8alpha-13(16),14-Labdadien-8-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra