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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:15 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036827

Secondary Accession Numbers

HMDB36827

Metabolite Identification

Common Name

Sclareol

Description

Sclareol 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 significant number of articles have been published on Sclareol.

Structure

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

HMDB0036827
     RDKit          3D
Sclareol
 58 59  0  0  0  0  0  0  0  0999 V2000
    5.4564    0.3454   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.9432   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.4365    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.6282    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -0.3208    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.3507    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5835   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1233   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.0010   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.5473   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1795   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.1180   -2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.9789   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.0003   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.0860    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.1971    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.9658   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.8166    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.6625    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    0.6112    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.2073    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.6743    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.7360   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.5328   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    1.8399   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.3702    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.9328    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    2.5270    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.2894    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.6888    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.1578   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.9193   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.5659    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    0.9991   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.5305   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.1437   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.9056   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.9724   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.1006   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.3550   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.5635   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.9645   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.0089   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.3668   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -1.1176    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -2.0979    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.9468   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.4710   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    1.1976    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.4246    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.0558    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    2.2815    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.2724    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.0093    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.0894    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.7208    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0266    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.3613    0.0947 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  8  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END


  Mrv0541 05061309212D          

 22 23  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

> <INCHI_KEY>
XVULBTBTFGYVRC-UHFFFAOYSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.4986

> <EXACT_MASS>
308.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.634800117646094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.336858188999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25447004442595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41309209120422763

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
92.98289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sclareol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036827
     RDKit          3D
Sclareol
 58 59  0  0  0  0  0  0  0  0999 V2000
    5.4564    0.3454   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.9432   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.4365    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.6282    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -0.3208    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.3507    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5835   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1233   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.0010   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.5473   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1795   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.1180   -2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.9789   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.0003   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.0860    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.1971    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.9658   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.8166    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.6625    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    0.6112    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.2073    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.6743    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.7360   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.5328   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    1.8399   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.3702    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.9328    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    2.5270    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.2894    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.6888    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.1578   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.9193   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.5659    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    0.9991   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.5305   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.1437   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.9056   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.9724   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.1006   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.3550   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.5635   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.9645   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.0089   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.3668   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -1.1176    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -2.0979    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.9468   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.4710   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    1.1976    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.4246    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.0558    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    2.2815    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.2724    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.0093    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.0894    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.7208    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0266    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.3613    0.0947 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  8  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  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       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.990   0.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990   0.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.528   5.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.461   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.518   3.583   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   18                                                       
CONECT    8   11   12                                                       
CONECT    9   13   16                                                       
CONECT   10   14   15                                                       
CONECT   11    8   17                                                       
CONECT   12    8   19                                                       
CONECT   13    9   18                                                       
CONECT   14   10   20                                                       
CONECT   15   10   17   19                                                  
CONECT   16    9   19   20                                                  
CONECT   17    2    3   11   15                                             
CONECT   18    4    7   13   21                                             
CONECT   19    5   12   15   16                                             
CONECT   20    6   14   16   22                                             
CONECT   21   18                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0036827
HETATM    1  C1  UNL     1       5.456   0.345  -0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.418   0.943  -0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.780   0.436   0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.341   1.628   1.783  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.635  -0.321   1.732  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.507  -0.351   0.609  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.611   0.583  -0.097  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.307   0.123  -0.593  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.389  -1.001  -1.605  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.420  -0.547  -2.654  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.870  -2.180  -1.091  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.909  -1.118  -2.336  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.150  -0.979  -1.532  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.073  -0.000  -0.403  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.308   0.086   0.378  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.052  -1.197   0.590  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.290   0.966  -0.427  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.161   0.817   1.694  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.887   1.663   1.602  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.765   0.611   1.644  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.769  -0.207   0.390  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.740  -1.674   0.836  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.889   0.736  -1.724  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.861  -0.533  -0.370  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.028   1.840  -0.775  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.489   1.370   2.423  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.238   1.933   2.380  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.141   2.527   1.129  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.260   0.289   2.186  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.136  -0.689   1.601  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.833  -1.158  -0.041  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.182   0.919  -1.020  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.486   1.566   0.445  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.074   0.999  -1.213  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.364   0.531  -2.843  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.162  -1.144  -3.580  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.432  -0.906  -2.379  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.514  -2.972  -1.548  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.983  -2.101  -2.887  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.918  -0.355  -3.169  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.942  -0.564  -2.230  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.609  -1.965  -1.233  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.918   1.009  -0.897  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.855  -1.367  -0.184  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.605  -1.118   1.551  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.456  -2.098   0.618  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.784   1.947  -0.608  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.587   0.471  -1.358  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.156   1.198   0.227  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.031   1.425   1.956  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.974   0.056   2.488  1.00  0.00           H  
HETATM   52  H30 UNL     1      -1.756   2.282   2.501  1.00  0.00           H  
HETATM   53  H31 UNL     1      -1.849   2.272   0.703  1.00  0.00           H  
HETATM   54  H32 UNL     1      -1.040  -0.009   2.553  1.00  0.00           H  
HETATM   55  H33 UNL     1       0.172   1.089   1.908  1.00  0.00           H  
HETATM   56  H34 UNL     1      -1.387  -1.721   1.763  1.00  0.00           H  
HETATM   57  H35 UNL     1       0.236  -2.027   1.148  1.00  0.00           H  
HETATM   58  H36 UNL     1      -1.132  -2.361   0.095  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5    6
CONECT    4   26   27   28
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   21   34
CONECT    9   10   11   12
CONECT   10   35   36   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   21   43
CONECT   15   16   17   18
CONECT   16   44   45   46
CONECT   17   47   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22
CONECT   22   56   57   58
END

HMDB0036827
     RDKit          3D
Sclareol
 58 59  0  0  0  0  0  0  0  0999 V2000
    5.4564    0.3454   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.9432   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.4365    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.6282    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -0.3208    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.3507    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5835   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1233   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.0010   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.5473   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1795   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.1180   -2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.9789   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.0003   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.0860    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.1971    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.9658   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.8166    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.6625    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    0.6112    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.2073    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.6743    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.7360   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.5328   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    1.8399   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.3702    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.9328    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    2.5270    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.2894    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.6888    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.1578   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.9193   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.5659    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    0.9991   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.5305   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.1437   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.9056   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.9724   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.1006   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.3550   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.5635   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.9645   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.0089   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.3668   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -1.1176    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -2.0979    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.9468   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.4710   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    1.1976    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.4246    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.0558    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    2.2815    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.2724    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.0093    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.0894    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.7208    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0266    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.3613    0.0947 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  8  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(13R)-Labd-14-ene-8,13-diol	HMDB
Labd-14-ene-8,13-diol	HMDB
Labd-14-ene-8alpha, 13beta-diol	MeSH
Sclareol oxide	MeSH

Chemical Formula

C₂₀H₃₆O₂

Average Molecular Weight

308.4986

Monoisotopic Molecular Weight

308.271530396

IUPAC Name

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

Traditional Name

sclareol

CAS Registry Number

515-03-7

SMILES

CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C

InChI Identifier

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

InChI Key

XVULBTBTFGYVRC-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

a diterpenoid (CPD-10110 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036827)

Source

Endogenous

Endogenous (HMDB: HMDB0036827)

Plant

Plant (HMDB: HMDB0036827)

Animal

Animal (HMDB: HMDB0036827)

Exogenous

Food

Food (HMDB: HMDB0036827)

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Herb

Common thyme (FooDB: FOOD00183)

Herbs and Spices (FooDB: FOOD00866)

Tea

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0036827)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036827)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036827)

Lipid metabolism pathway (HMDB: HMDB0036827)

Cellular process

Cell signaling (HMDB: HMDB0036827)

Biochemical process

Lipid transport (HMDB: HMDB0036827)

Role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0036827)

Pesticide (HMDB: HMDB0036827)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036827)

Fragrance (HMDB: HMDB0036827)

Biological role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	105.5 - 106 °C	Not Available
Boiling Point	218.00 to 220.00 °C. @ 19.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.082 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.233 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.25	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.98 m³·mol⁻¹	ChemAxon
Polarizability	37.63 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]+	172.742	31661259
DarkChem	[M-H]-	172.729	31661259
DeepCCS	[M-2H]-	207.214	30932474
DeepCCS	[M+Na]+	182.779	30932474
AllCCS	[M+H]+	178.8	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.85 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9054 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2712.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	745.4 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	725.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1254.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.3 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	1240.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	497.2 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sclareol	CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C	2723.3	Standard polar	33892256
Sclareol	CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C	2199.6	Standard non polar	33892256
Sclareol	CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C	2232.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sclareol,1TMS,isomer #1	C=CC(C)(CCC1C(C)(O)CCC2C(C)(C)CCCC21C)O[Si](C)(C)C	2425.5	Semi standard non polar	33892256
Sclareol,1TMS,isomer #2	C=CC(C)(O)CCC1C(C)(O[Si](C)(C)C)CCC2C(C)(C)CCCC21C	2391.7	Semi standard non polar	33892256
Sclareol,2TMS,isomer #1	C=CC(C)(CCC1C(C)(O[Si](C)(C)C)CCC2C(C)(C)CCCC21C)O[Si](C)(C)C	2401.5	Semi standard non polar	33892256
Sclareol,1TBDMS,isomer #1	C=CC(C)(CCC1C(C)(O)CCC2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C	2679.3	Semi standard non polar	33892256
Sclareol,1TBDMS,isomer #2	C=CC(C)(O)CCC1C(C)(O[Si](C)(C)C(C)(C)C)CCC2C(C)(C)CCCC21C	2626.2	Semi standard non polar	33892256
Sclareol,2TBDMS,isomer #1	C=CC(C)(CCC1C(C)(O[Si](C)(C)C(C)(C)C)CCC2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C	2900.4	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 - Sclareol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-3290000000-f9ddd13ff0c9310704c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sclareol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-6302900000-625e7a58372c1b4541a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sclareol 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 - Sclareol 10V, Positive-QTOF	splash10-052f-0092000000-2d33d9349017ace099c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Positive-QTOF	splash10-0603-3190000000-de701adb29576c259657	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Positive-QTOF	splash10-0kur-9870000000-4b30f5fc6d71b9a7f341	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 10V, Positive-QTOF	splash10-052f-0092000000-2d33d9349017ace099c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Positive-QTOF	splash10-0603-3190000000-de701adb29576c259657	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Positive-QTOF	splash10-0kur-9870000000-4b30f5fc6d71b9a7f341	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 10V, Negative-QTOF	splash10-0a4i-0049000000-f1667e5bf276e46930cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Negative-QTOF	splash10-0a4r-0096000000-64ed7fe3eed1d6617ae3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Negative-QTOF	splash10-00kf-5090000000-5625e7493ab215e16688	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 10V, Negative-QTOF	splash10-0a4i-0049000000-f1667e5bf276e46930cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Negative-QTOF	splash10-0a4r-0096000000-64ed7fe3eed1d6617ae3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Negative-QTOF	splash10-00kf-5090000000-5625e7493ab215e16688	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 10V, Positive-QTOF	splash10-0596-0091000000-0e4b22317072540f6eab	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Positive-QTOF	splash10-00dl-4690000000-8edc7a5b35b4f9e6dc48	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Positive-QTOF	splash10-014i-9210000000-b3d073d61468be9edcad	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 10V, Negative-QTOF	splash10-0a4i-0009000000-5728f2384b4de1f695b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 20V, Negative-QTOF	splash10-0a4r-0079000000-ce1dfba617eb8235fffc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sclareol 40V, Negative-QTOF	splash10-066u-9640000000-c2adcd7d19ed8a27a25a	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sclareol

METLIN ID

Not Available

PubChem Compound

521332

PDB ID

Not Available

ChEBI ID

9053

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hayet E, Fatma B, Souhir I, Waheb FA, Abderaouf K, Mahjoub A, Maha M: Antibacterial and cytotoxic activity of the acetone extract of the flowers of Salvia sclarea and some natural products. Pak J Pharm Sci. 2007 Apr;20(2):146-8. [PubMed:17416571 ]
Patel NR, Hatziantoniou S, Georgopoulos A, Demetzos C, Torchilin VP, Weissig V, D'Souza GG: Mitochondria-targeted liposomes improve the apoptotic and cytotoxic action of sclareol. J Liposome Res. 2010 Sep;20(3):244-9. doi: 10.3109/08982100903347931. [PubMed:19883213 ]
van den Brule S, Muller A, Fleming AJ, Smart CC: The ABC transporter SpTUR2 confers resistance to the antifungal diterpene sclareol. Plant J. 2002 Jun;30(6):649-62. [PubMed:12061897 ]
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 Sclareol (HMDB0036827)

MOL for HMDB0036827 (Sclareol)

3D MOL for HMDB0036827 (Sclareol)

3D SDF for HMDB0036827 (Sclareol)

3D-SDF for HMDB0036827 (Sclareol)

PDB for HMDB0036827 (Sclareol)

3D PDB for HMDB0036827 (Sclareol)

SMILES for HMDB0036827 (Sclareol)

INCHI for HMDB0036827 (Sclareol)

Structure for HMDB0036827 (Sclareol)

3D Structure for HMDB0036827 (Sclareol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra