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

2021-09-24 08:23:02 UTC

Update Date

2021-09-24 08:23:02 UTC

HMDB ID

HMDB0304253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

abieta-7,13-dien-18-ol

Description

Abietinol is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Abietinol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, abietinol is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space.

Structure

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

HMDB0304253
     RDKit          3D
abieta-7,13-dien-18-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.9001    0.6013    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -0.6383    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -1.0340   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.5020    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.6775    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.8804    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.8734    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.1742    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.0979   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.4111    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.5489    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.3920    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.9244    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.4034   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.7081   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.0441   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.2070   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.9575   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.1078   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.4553   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.6573   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    0.4775    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.9588    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.4302    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4605    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.8700   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.4266   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -2.0972   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    1.5282    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    2.5428    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    3.1697   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    2.4253    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.6785   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.7970    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    2.4286    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.2075    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.1329    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.3041    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.1344    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    0.0737   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3780   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -1.6024   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.1386   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.8772   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.3739   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.7702   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6374   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.0531   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.0774   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.3114   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.4548    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -2.5483    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.9001   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

  Mrv0541 05061308022D          

 21 23  0  0  0  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304253

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3

> <INCHI_KEY>
GQRUHVMVWNKUFW-UHFFFAOYSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28114792669106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.480101304666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65208138301447

> <JCHEM_PKA_STRONGEST_BASIC>
-1.201379603069471

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.27169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304253
     RDKit          3D
abieta-7,13-dien-18-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.9001    0.6013    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -0.6383    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -1.0340   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.5020    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.6775    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.8804    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.8734    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.1742    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.0979   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.4111    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.5489    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.3920    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.9244    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.4034   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.7081   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.0441   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.2070   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.9575   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.1078   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.4553   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.6573   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    0.4775    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.9588    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.4302    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4605    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.8700   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.4266   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -2.0972   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    1.5282    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    2.5428    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    3.1697   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    2.4253    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.6785   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.7970    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    2.4286    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.2075    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.1329    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.3041    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.1344    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    0.0737   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3780   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -1.6024   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.1386   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.8772   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.3739   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.7702   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6374   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.0531   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.0774   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.3114   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.4548    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -2.5483    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.9001   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  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      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.499   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   10   11                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10    5   19                                                       
CONECT   11    5   20                                                       
CONECT   12   15   16                                                       
CONECT   13   19   21                                                       
CONECT   14    1    2   15                                                  
CONECT   15    6   12   14                                                  
CONECT   16    7   12   17                                                  
CONECT   17    8   16   20                                                  
CONECT   18    9   19   20                                                  
CONECT   19    3   10   13   18                                             
CONECT   20    4   11   17   18                                             
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0304253
HETATM    1  C1  UNL     1       4.900   0.601   1.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.356  -0.638   1.008  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.196  -1.034  -0.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.948  -0.502   0.571  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.389   0.678   0.728  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.004   0.880   0.318  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.300   1.873   0.771  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.115   2.174   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.768   1.098  -0.357  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.885   0.411   0.393  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.789   1.549   0.888  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.519  -0.392   1.567  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.724  -0.924   2.096  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.763  -0.403  -0.528  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.082  -0.708  -1.843  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.611  -1.044  -1.623  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.867   0.207  -1.141  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.609   0.957  -2.480  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.464  -0.108  -0.633  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.716  -1.455  -0.026  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.230  -1.657  -0.010  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.958   0.478   1.955  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.332   0.959   2.498  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.926   1.430   0.883  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.396  -1.461   1.778  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.265  -0.870  -0.037  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.812  -0.427  -1.048  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.947  -2.097  -0.458  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.916   1.528   1.161  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.825   2.543   1.480  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.060   3.170  -0.115  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.603   2.425   1.387  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.388   1.679  -1.131  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.453   1.797   1.915  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.648   2.429   0.244  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.848   1.207   0.920  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.037   0.133   2.397  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.922  -1.304   1.359  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.267  -0.134   2.343  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.734   0.074  -0.758  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.003  -1.378  -0.056  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.527  -1.602  -2.324  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.228   0.139  -2.539  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.579  -1.877  -0.935  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.214  -1.374  -2.602  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.414   0.770  -3.202  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.332   0.637  -2.930  1.00  0.00           H  
HETATM   48  H27 UNL     1      -0.625   2.053  -2.264  1.00  0.00           H  
HETATM   49  H28 UNL     1       1.202  -0.077  -1.509  1.00  0.00           H  
HETATM   50  H29 UNL     1       0.334  -2.311  -0.604  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.420  -1.455   1.039  1.00  0.00           H  
HETATM   52  H31 UNL     1       2.507  -2.548   0.616  1.00  0.00           H  
HETATM   53  H32 UNL     1       2.607  -1.900  -1.033  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5    5   21
CONECT    5    6   29
CONECT    6    7    7   19
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   10   17   33
CONECT   10   11   12   14
CONECT   11   34   35   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   19
CONECT   18   46   47   48
CONECT   19   20   49
CONECT   20   21   50   51
CONECT   21   52   53
END

HMDB0304253
     RDKit          3D
abieta-7,13-dien-18-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.9001    0.6013    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -0.6383    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -1.0340   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.5020    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.6775    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.8804    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.8734    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.1742    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.0979   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.4111    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.5489    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.3920    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.9244    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.4034   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.7081   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.0441   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.2070   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.9575   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.1078   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.4553   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.6573   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    0.4775    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.9588    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.4302    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4605    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.8700   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.4266   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -2.0972   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    1.5282    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    2.5428    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    3.1697   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    2.4253    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.6785   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    1.7970    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    2.4286    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.2075    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.1329    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.3041    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.1344    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    0.0737   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.3780   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -1.6024   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.1386   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.8772   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.3739   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.7702   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6374   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.0531   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.0774   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.3114   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.4548    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -2.5483    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.9001   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19  6  1  0
 17  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abieta-7,13-dien-18-ol	HMDB
Abieta-7,13-diene-18-ol	HMDB
Abietadienol	HMDB
Abietol	HMDB
Abietyl alcohol	HMDB

Chemical Formula

C₂₀H₃₂O

Average Molecular Weight

288.4675

Monoisotopic Molecular Weight

288.245315646

IUPAC Name

[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methanol

Traditional Name

(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methanol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1

InChI Identifier

InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3

InChI Key

GQRUHVMVWNKUFW-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
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD-8691 )
an alcohol (CPD-8691 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0304253)

Source

Endogenous

Endogenous (HMDB: HMDB0304253)

Animal

Animal (HMDB: HMDB0304253)

Exogenous

Food

Food (HMDB: HMDB0304253)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0304253)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0304253)

Lipid metabolism pathway (HMDB: HMDB0304253)

Cellular process

Cell signaling (HMDB: HMDB0304253)

Biochemical process

Lipid transport (HMDB: HMDB0304253)

Role

Biological role

Energy source (HMDB: HMDB0304253)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0304253)

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
logP	5.72	ALOGPS
logP	4.48	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-1.2	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	2	ChemAxon
Refractivity	91.27 m³·mol⁻¹	ChemAxon
Polarizability	36.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	173.267	32859911
AllCCS	[M+H-H2O]+	170.093	32859911
AllCCS	[M+Na]+	177.053	32859911
AllCCS	[M+NH4]+	176.208	32859911
AllCCS	[M-H]-	181.216	32859911
AllCCS	[M+Na-2H]-	181.759	32859911
AllCCS	[M+HCOO]-	182.491	32859911
DeepCCS	[M+H]+	175.185	30932474
DeepCCS	[M-H]-	172.827	30932474
DeepCCS	[M-2H]-	205.801	30932474
DeepCCS	[M+Na]+	181.278	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - abieta-7,13-dien-18-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0290000000-af18a5970796f3fa32cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - abieta-7,13-dien-18-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3339000000-aad770b671d73b3108f0	2017-10-06	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 - abieta-7,13-dien-18-ol 10V, Positive-QTOF	splash10-0079-0090000000-ddf49fe2967bfdfe3b87	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 20V, Positive-QTOF	splash10-00dr-1290000000-a3d8825e338715564f4c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 40V, Positive-QTOF	splash10-0frj-4980000000-c6fa92030ecef40000ba	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 10V, Negative-QTOF	splash10-000i-0090000000-fbfdd6e9f713024808bb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 20V, Negative-QTOF	splash10-052r-0090000000-36e756afeb4e399a453d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 40V, Negative-QTOF	splash10-052f-0090000000-07eb2f2476ff813e9adc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 10V, Positive-QTOF	splash10-059i-0090000000-76205bb7b81b052c3af9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 20V, Positive-QTOF	splash10-00n0-0190000000-e381b9076fabb9af92df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 40V, Positive-QTOF	splash10-054o-9620000000-1fa555df0c0d2294c9ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 10V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 20V, Negative-QTOF	splash10-000i-0090000000-81ee7157e3dd1ba9c37b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - abieta-7,13-dien-18-ol 40V, Negative-QTOF	splash10-000i-0090000000-fa83497ae396324c0bdc	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030641

KNApSAcK ID

Not Available

Chemspider ID

92537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102461

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

Not Available

Showing metabocard for abieta-7,13-dien-18-ol (HMDB0304253)

MOL for HMDB0304253 (abieta-7,13-dien-18-ol)

3D MOL for HMDB0304253 (abieta-7,13-dien-18-ol)

3D SDF for HMDB0304253 (abieta-7,13-dien-18-ol)

3D-SDF for HMDB0304253 (abieta-7,13-dien-18-ol)

PDB for HMDB0304253 (abieta-7,13-dien-18-ol)

3D PDB for HMDB0304253 (abieta-7,13-dien-18-ol)

SMILES for HMDB0304253 (abieta-7,13-dien-18-ol)

INCHI for HMDB0304253 (abieta-7,13-dien-18-ol)

Structure for HMDB0304253 (abieta-7,13-dien-18-ol)

3D Structure for HMDB0304253 (abieta-7,13-dien-18-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra