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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:53:30 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034957

Secondary Accession Numbers

HMDB34957

Metabolite Identification

Common Name

(13R,14R)-8-Labdene-13,14,15-triol

Description

(13R,14R)-8-Labdene-13,14,15-triol 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 (13R,14R)-8-Labdene-13,14,15-triol.

Structure

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

HMDB0034957
     RDKit          3D
(13R,14R)-8-Labdene-13,14,15-triol
 59 60  0  0  0  0  0  0  0  0999 V2000
    0.7440   -3.1707   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.2053   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.8702   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.5042   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.0853    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.1944    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -0.9586   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.4456    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    1.4163   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.4021   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    1.7601   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.8051    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.1421   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.7869   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    1.1586    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.0152    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.2573    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.2662    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.6644    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.9595   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.5695    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.7832   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -2.8027   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -4.2216   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.9458   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -3.0781   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.3928   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.2815   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.7936    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.8727    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.1215   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.8873   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -1.8877   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.2166    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.2696   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.8007   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.0853   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7934   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.5690    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.8809   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.6017   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.4682   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.7476    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    1.8984    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    2.7530    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    2.5950    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.7296    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    1.9737    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -0.9980    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.5572    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.0814    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.3177   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9126   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.3454   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.9878    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5081   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.1687   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -2.9986    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -3.7025   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
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 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
M  END


  Mrv0541 05061308092D          

 23 24  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3

> <INCHI_KEY>
TWZQRBKMQYAKGQ-UHFFFAOYSA-N

> <FORMULA>
C20H36O3

> <MOLECULAR_WEIGHT>
324.498

> <EXACT_MASS>
324.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98978765987849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.151141330666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.726110409444917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164538006777043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9758490778349582

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
94.97629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034957
     RDKit          3D
(13R,14R)-8-Labdene-13,14,15-triol
 59 60  0  0  0  0  0  0  0  0999 V2000
    0.7440   -3.1707   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.2053   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.8702   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.5042   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.0853    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.1944    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -0.9586   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.4456    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    1.4163   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.4021   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    1.7601   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.8051    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.1421   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.7869   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    1.1586    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.0152    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.2573    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.2662    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.6644    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.9595   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.5695    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.7832   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -2.8027   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -4.2216   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.9458   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -3.0781   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.3928   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.2815   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.7936    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.8727    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.1215   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.8873   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -1.8877   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.2166    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.2696   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.8007   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.0853   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7934   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.5690    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.8809   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.6017   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.4682   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.7476    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    1.8984    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    2.7530    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    2.5950    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.7296    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    1.9737    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -0.9980    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.5572    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.0814    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.3177   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9126   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.3454   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.9878    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5081   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.1687   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -2.9986    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -3.7025   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   10   11                                                       
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   12   15                                                       
CONECT   10    6   18                                                       
CONECT   11    6   19                                                       
CONECT   12    9   20                                                       
CONECT   13   17   21                                                       
CONECT   14    1    7   15                                                  
CONECT   15    9   14   19                                                  
CONECT   16    8   18   19                                                  
CONECT   17   13   20   22                                                  
CONECT   18    2    3   10   16                                             
CONECT   19    4   11   15   16                                             
CONECT   20    5   12   17   23                                             
CONECT   21   13                                                            
CONECT   22   17                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0034957
HETATM    1  C1  UNL     1       0.744  -3.171  -0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.356  -2.205  -0.480  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.130  -0.870  -0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.274  -0.504  -0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.098  -0.085   0.429  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.542   0.194   0.043  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.261  -0.959  -0.553  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.179   0.446   1.296  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.734   1.416  -0.775  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.228   1.402  -2.047  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.205   1.760  -0.880  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.833   1.805   0.355  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.171   0.142  -0.241  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.348   0.787  -1.602  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.837   1.159   0.785  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.021   2.015   1.207  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.233   1.257   1.580  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.606   0.266   0.502  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.650  -0.664   1.140  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.267   0.959  -0.621  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.421  -0.569   0.218  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.734  -1.783  -0.636  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.685  -2.803  -0.245  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.428  -4.222  -0.623  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.678  -2.946  -0.225  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.975  -3.078  -1.853  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.298   0.393  -1.439  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.784  -1.282  -1.369  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.072  -0.794   1.297  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.746   0.873   0.840  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.070  -1.122  -1.630  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.352  -0.887  -0.341  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.924  -1.888  -0.007  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.685   1.217   1.681  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.266   2.270  -0.236  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.854   1.801  -2.721  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.764   1.085  -1.537  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.259   2.793  -1.312  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.546   2.569   0.918  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.403   1.881  -1.442  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.508   0.602  -2.297  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.252   0.468  -2.126  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.355   0.748   1.689  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.155   1.898   0.315  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.257   2.753   0.418  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.671   2.595   2.094  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.180   0.730   2.542  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.077   1.974   1.655  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.338  -0.998   0.337  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.170  -1.557   1.584  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.237  -0.081   1.866  1.00  0.00           H  
HETATM   52  H29 UNL     1      -4.546   0.318  -1.465  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.751   1.913  -0.944  1.00  0.00           H  
HETATM   54  H31 UNL     1      -5.256   1.345  -0.221  1.00  0.00           H  
HETATM   55  H32 UNL     1      -2.128  -0.988   1.231  1.00  0.00           H  
HETATM   56  H33 UNL     1      -2.635  -1.508  -1.713  1.00  0.00           H  
HETATM   57  H34 UNL     1      -3.722  -2.169  -0.381  1.00  0.00           H  
HETATM   58  H35 UNL     1      -1.829  -2.999   0.850  1.00  0.00           H  
HETATM   59  H36 UNL     1      -1.871  -3.702  -0.853  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   13
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    8    9
CONECT    7   31   32   33
CONECT    8   34
CONECT    9   10   11   35
CONECT   10   36
CONECT   11   12   37   38
CONECT   12   39
CONECT   13   14   15   21
CONECT   14   40   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   20   21
CONECT   19   49   50   51
CONECT   20   52   53   54
CONECT   21   22   55
CONECT   22   23   56   57
CONECT   23   58   59
END

HMDB0034957
     RDKit          3D
(13R,14R)-8-Labdene-13,14,15-triol
 59 60  0  0  0  0  0  0  0  0999 V2000
    0.7440   -3.1707   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -2.2053   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.8702   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.5042   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.0853    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.1944    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -0.9586   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.4456    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    1.4163   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.4021   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    1.7601   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.8051    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.1421   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.7869   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    1.1586    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.0152    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.2573    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.2662    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.6644    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.9595   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.5695    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.7832   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -2.8027   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -4.2216   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.9458   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -3.0781   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.3928   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.2815   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.7936    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.8727    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.1215   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.8873   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -1.8877   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.2166    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.2696   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.8007   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.0853   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7934   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    2.5690    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.8809   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.6017   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.4682   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.7476    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    1.8984    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    2.7530    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    2.5950    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.7296    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    1.9737    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -0.9980    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.5572    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.0814    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.3177   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9126   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.3454   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.9878    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5081   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.1687   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -2.9986    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -3.7025   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆O₃

Average Molecular Weight

324.498

Monoisotopic Molecular Weight

324.266445018

IUPAC Name

5-(2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol

Traditional Name

5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1

InChI Identifier

InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3

InChI Key

TWZQRBKMQYAKGQ-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
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034957)
Cell membrane (HMDB: HMDB0034957)

Cellular substructure

Extracellular (HMDB: HMDB0034957)
Membrane (HMDB: HMDB0034957)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034957)

Source

Endogenous

Endogenous (HMDB: HMDB0034957)

Animal

Animal (HMDB: HMDB0034957)

Exogenous

Food

Food (HMDB: HMDB0034957)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034957)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034957)

Cellular process

Cell signaling (HMDB: HMDB0034957)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034957)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034957)

Nutrient

Nutrient (HMDB: HMDB0034957)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034957)

Emulsifier (HMDB: HMDB0034957)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.98 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	2	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]+	178.324	31661259
DarkChem	[M-H]-	173.536	31661259
DeepCCS	[M+H]+	181.897	30932474
DeepCCS	[M-H]-	179.539	30932474
DeepCCS	[M-2H]-	213.029	30932474
DeepCCS	[M+Na]+	188.256	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(13R,14R)-8-Labdene-13,14,15-triol	CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1	2625.7	Standard polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol	CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1	2499.2	Standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol	CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1	2562.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(13R,14R)-8-Labdene-13,14,15-triol,1TMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C)C(O)CO)C2(C)CCCC(C)(C)C2CC1	2618.1	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,1TMS,isomer #2	CC1=C(CCC(C)(O)C(CO)O[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2591.6	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,1TMS,isomer #3	CC1=C(CCC(C)(O)C(O)CO[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2601.0	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2653.4	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TMS,isomer #2	CC1=C(CCC(C)(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2646.3	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TMS,isomer #3	CC1=C(CCC(C)(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2633.1	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,3TMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1	2706.3	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,1TBDMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO)C2(C)CCCC(C)(C)C2CC1	2860.8	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,1TBDMS,isomer #2	CC1=C(CCC(C)(O)C(CO)O[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	2834.5	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,1TBDMS,isomer #3	CC1=C(CCC(C)(O)C(O)CO[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	2838.8	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TBDMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	3111.1	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TBDMS,isomer #2	CC1=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	3104.8	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,2TBDMS,isomer #3	CC1=C(CCC(C)(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	3100.2	Semi standard non polar	33892256
(13R,14R)-8-Labdene-13,14,15-triol,3TBDMS,isomer #1	CC1=C(CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CCCC(C)(C)C2CC1	3383.7	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 - (13R,14R)-8-Labdene-13,14,15-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6295000000-115a12ea2d2c42b7d6ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol GC-MS (3 TMS) - 70eV, Positive	splash10-004i-5252590000-a71d26aab944c6ce1856	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 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 - (13R,14R)-8-Labdene-13,14,15-triol 10V, Positive-QTOF	splash10-056r-0169000000-c776814570f5d0fdf56b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 20V, Positive-QTOF	splash10-0avi-4492000000-5e466b23f512194c3fc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 40V, Positive-QTOF	splash10-052b-6981000000-e861c7cda5c89b925e98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 10V, Negative-QTOF	splash10-00di-0029000000-4c7d938103ad521a36fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 20V, Negative-QTOF	splash10-08fr-4094000000-e667a8068e2a05b4c12c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 40V, Negative-QTOF	splash10-06re-9160000000-c2ce3ef1c01e852f50ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 10V, Positive-QTOF	splash10-004i-1298000000-5963c7efc975a5447961	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 20V, Positive-QTOF	splash10-0076-2931000000-502f3bbdd65ebbc9b758	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 40V, Positive-QTOF	splash10-05br-4900000000-f5129b5040690b6dd604	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 10V, Negative-QTOF	splash10-00di-0009000000-b12b922a185d63cdc0bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 20V, Negative-QTOF	splash10-05fr-3049000000-f7724f937e6fcb06a137	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13R,14R)-8-Labdene-13,14,15-triol 40V, Negative-QTOF	splash10-014i-3191000000-146e96610bc50bf0172a	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

FDB013551

KNApSAcK ID

Not Available

Chemspider ID

35013803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14543666

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (13R,14R)-8-Labdene-13,14,15-triol (HMDB0034957)

MOL for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

3D MOL for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

3D SDF for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

3D-SDF for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

PDB for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

3D PDB for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

SMILES for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

INCHI for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

Structure for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

3D Structure for HMDB0034957 ((13R,14R)-8-Labdene-13,14,15-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra