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Showing metabocard for Zingiberol (HMDB0303118)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:26:59 UTC
Update Date2021-09-23 23:26:59 UTC
HMDB IDHMDB0303118
Secondary Accession NumbersNone
Metabolite Identification
Common NameZingiberol
DescriptionZingiberol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Zingiberol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Zingiberol can be found in ginger, which makes zingiberol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303118 (Zingiberol)


  Mrv0541 02241221332D          

 17 18  0  0  0  0            999 V2000
    0.7145   -2.0625    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   -1.6500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303118 (Zingiberol)

HMDB0303118
     RDKit          3D
Zingiberol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -1.9928   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.3427   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7855    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.5939    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.6839    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    1.0304   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.6457   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    2.1392    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.6613    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.6749    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.3488    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -0.5972    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.7671    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.1079   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8829    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4883   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.1398   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -2.8546   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.7228   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -2.3502    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.5167    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.4248    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.7881    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.4854    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.5822    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6212   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.9077   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    1.7662   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.7293    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.8231   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.1817    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    2.5392    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    1.1871   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.0435    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.3052    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.7336    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.7256    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    0.1063    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.9956   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5095   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.3986   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -2.2594   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.0743    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.1676   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.0279   -1.9518 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END
Download

3D SDF for HMDB0303118 (Zingiberol)


  Mrv0541 02241221332D          

 17 18  0  0  0  0            999 V2000
    0.7145   -2.0625    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   -1.6500    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303118

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CC1CCC2(C)CCCC(=C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3

> <INCHI_KEY>
GMZKBWZWDAAWPI-UHFFFAOYSA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.3929

> <EXACT_MASS>
236.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.51419867202411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)-2-methylpropan-2-ol

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.898342853000001

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.714626941844404

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1740221756372566

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
73.03949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)-2-methylpropan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303118 (Zingiberol)

HMDB0303118
     RDKit          3D
Zingiberol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -1.9928   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.3427   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.7855    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.5939    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.6839    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    1.0304   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.6457   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    2.1392    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.6613    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.6749    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.3488    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -0.5972    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.7671    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.1079   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8829    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4883   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.1398   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -2.8546   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.7228   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -2.3502    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.5167    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.4248    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.7881    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.4854    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.5822    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6212   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.9077   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    1.7662   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.7293    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.8231   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.1817    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    2.5392    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    1.1871   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.0435    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.3052    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.7336    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.7256    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    0.1063    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.9956   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5095   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.3986   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -2.2594   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.0743    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.1676   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.0279   -1.9518 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END
Download

PDB for HMDB0303118 (Zingiberol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.898  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.438   0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0303118 (Zingiberol)

COMPND    HMDB0303118
HETATM    1  C1  UNL     1      -2.416  -1.993  -1.885  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.041  -1.343  -0.802  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.498  -1.785   0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.661  -0.594   1.424  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.945   0.684   0.694  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.886   1.030  -0.330  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.654   1.646  -1.515  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.014   2.139   0.192  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.191   1.661   0.931  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.014   0.675   0.089  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.222   0.349   0.880  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.187  -0.597   0.274  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.338  -0.767   1.280  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.811  -0.108  -1.001  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.672  -1.883   0.100  1.00  0.00           O  
HETATM   16  C15 UNL     1       0.124  -0.488  -0.187  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.149  -0.140  -0.861  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.061  -2.855  -1.788  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.120  -1.723  -2.886  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.466  -2.350   0.435  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.751  -2.517   0.949  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.826  -0.425   2.129  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.558  -0.788   2.073  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.056   1.485   1.446  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.964   0.582   0.219  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.037   2.621  -1.221  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.391   0.908  -1.826  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.880   1.766  -2.321  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.629   2.729   0.902  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.693   2.823  -0.615  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.024   1.182   1.894  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.836   2.539   1.135  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.285   1.187  -0.875  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.918  -0.043   1.870  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.770   1.305   1.082  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.885  -0.734   2.291  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.860  -1.726   1.132  1.00  0.00           H  
HETATM   38  H21 UNL     1       5.007   0.106   1.138  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.056  -0.996  -1.655  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.122   0.509  -1.609  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.785   0.399  -0.837  1.00  0.00           H  
HETATM   42  H25 UNL     1       2.839  -2.259  -0.783  1.00  0.00           H  
HETATM   43  H26 UNL     1       0.022  -1.074   0.744  1.00  0.00           H  
HETATM   44  H27 UNL     1       0.688  -1.168  -0.894  1.00  0.00           H  
HETATM   45  H28 UNL     1      -0.910   0.028  -1.952  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   17
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    8   17
CONECT    7   26   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   16   33
CONECT   11   12   34   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39   40   41
CONECT   15   42
CONECT   16   17   43   44
CONECT   17   45
END
Download

SMILES for HMDB0303118 (Zingiberol)

CC(C)(O)CC1CCC2(C)CCCC(=C)C2C1
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INCHI for HMDB0303118 (Zingiberol)

InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC16H28O
Average Molecular Weight236.3929
Monoisotopic Molecular Weight236.214015518
IUPAC Name1-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)-2-methylpropan-2-ol
Traditional Name1-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)-2-methylpropan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)(O)CC1CCC2(C)CCCC(=C)C2C1
InChI Identifier
InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3
InChI KeyGMZKBWZWDAAWPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.69ALOGPS
logP3.9ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)18.71ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.04 m³·mol⁻¹ChemAxon
Polarizability29.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+159.64432859911
AllCCS[M+H-H2O]+156.07332859911
AllCCS[M+Na]+163.91632859911
AllCCS[M+NH4]+162.96232859911
AllCCS[M-H]-166.2532859911
AllCCS[M+Na-2H]-166.93832859911
AllCCS[M+HCOO]-167.80932859911
DeepCCS[M+H]+162.59130932474
DeepCCS[M-H]-160.23330932474
DeepCCS[M-2H]-193.68430932474
DeepCCS[M+Na]+168.78730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 10V, Positive-QTOFsplash10-014i-0290000000-4a9d2e8111c304d2cdaa2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 20V, Positive-QTOFsplash10-016r-3950000000-a33458327f041d0697dd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 40V, Positive-QTOFsplash10-0l2r-4910000000-93c030b66b22f5a48a952016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 10V, Negative-QTOFsplash10-000i-0090000000-6e51b50305e8209187872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 20V, Negative-QTOFsplash10-00n0-0490000000-aa01d30f6aed80e8845a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 40V, Negative-QTOFsplash10-0gb9-3490000000-447d25dfdd32793942582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 10V, Positive-QTOFsplash10-02t9-0970000000-57b82cd1f13bbb9b71da2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 20V, Positive-QTOFsplash10-0aor-6940000000-dea0e3c9f55410ff6cd12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 40V, Positive-QTOFsplash10-0pbd-9300000000-e6afcb57f239b9e63b482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 10V, Negative-QTOFsplash10-000i-0090000000-48ed6ce5150f09d5abc82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 20V, Negative-QTOFsplash10-000i-0090000000-65e7ba781306805b26ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zingiberol 40V, Negative-QTOFsplash10-001r-0090000000-5fcd8526b4bb999abb7b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007835
KNApSAcK IDNot Available
Chemspider ID4957758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6455496
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available