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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:08 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032147

Secondary Accession Numbers

HMDB32147

Metabolite Identification

Common Name

Geranylcitronellol

Description

Geranylcitronellol belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Thus, geranylcitronellol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Geranylcitronellol.

Structure

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

HMDB0032147
     RDKit          3D
Geranylcitronellol
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.1525   -1.0019   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -0.3982   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.2746   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    0.9266   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.5143   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    2.3314   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    1.6168    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9871    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    1.5027    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.7905    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.4457    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.1521    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3311   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.3709    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -0.0839    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.2976    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.9183   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -2.1181   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.2235    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.4834   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    1.5289   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -1.6878   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -1.6189    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -0.2068    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -1.0760   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -2.3380   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0796   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.5440   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.1159   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.6802   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    3.2713   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    2.7210   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.0655    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    1.1004    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.5455    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.9972    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.5792    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    1.5194    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -1.1888    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.9438    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.3338   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.3798   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.1259   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.7656    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.4549   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.5920    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.9731   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -1.8601    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.5327   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -2.9895   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -2.0104   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499   -2.3148   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    1.1535    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0445    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    0.8094   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.4183   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    1.3596   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
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  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
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 16 47  1  0
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 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
M  END

  Mrv0541 05061306232D          

 21 20  0  0  0  0            999 V2000
   -5.5243    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032147

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+

> <INCHI_KEY>
ZKWFMIAGZQACFE-NWLVNBMCSA-N

> <FORMULA>
C20H36O

> <MOLECULAR_WEIGHT>
292.4992

> <EXACT_MASS>
292.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.481082383940425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
6.071483867333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595770613

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
98.09129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032147
     RDKit          3D
Geranylcitronellol
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.1525   -1.0019   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -0.3982   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.2746   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    0.9266   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.5143   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    2.3314   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    1.6168    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9871    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    1.5027    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.7905    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.4457    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.1521    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3311   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.3709    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -0.0839    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.2976    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.9183   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -2.1181   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.2235    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.4834   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    1.5289   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -1.6878   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -1.6189    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -0.2068    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -1.0760   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -2.3380   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0796   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.5440   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.1159   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.6802   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    3.2713   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3578   -1.9731   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -1.8601    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3461   -2.9895   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -2.0104   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499   -2.3148   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    1.1535    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0445    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    0.8094   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.4183   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    1.3596   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
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 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  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     -10.312  13.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.645  13.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.977   9.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.645  10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.977   5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.978  11.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.645   9.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.311   6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.977   4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.978  12.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.311   8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8   13   14                                                       
CONECT    9    6   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    7   19                                                       
CONECT   13    8   19                                                       
CONECT   14    8   20                                                       
CONECT   15   16   20                                                       
CONECT   16   15   21                                                       
CONECT   17    1    2    9                                                  
CONECT   18    3   10   11                                                  
CONECT   19    4   12   13                                                  
CONECT   20    5   14   15                                                  
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0032147
HETATM    1  C1  UNL     1      -7.152  -1.002  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.953  -0.398  -0.841  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.914  -1.275  -1.440  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.739   0.927  -0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.525   1.514  -1.473  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.687   2.331  -0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.164   1.617   0.629  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.024   0.987   1.670  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.826   1.503   0.832  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.278   0.791   1.996  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.484  -0.446   1.718  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.699  -0.152   0.888  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.655   0.331  -0.512  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.948  -0.371   1.370  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.128  -0.084   0.562  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.984  -1.298   0.287  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.182  -0.918  -0.554  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.031  -2.118  -0.828  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.970   0.224   0.051  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.136   0.483  -0.907  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.926   1.529  -0.429  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.678  -1.688  -0.945  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.842  -1.619   0.624  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.831  -0.207   0.138  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.812  -1.076  -2.540  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.190  -2.338  -1.298  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.939  -1.080  -0.917  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.511   1.544  -0.429  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.873   2.116  -2.355  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.937   0.680  -1.946  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.244   3.271  -0.250  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.830   2.721  -1.145  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.820  -0.065   1.852  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.103   1.100   1.476  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.867   1.545   2.642  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.231   1.997   0.081  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.108   0.579   2.740  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.632   1.519   2.589  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.094  -1.189   1.132  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.151  -0.944   2.657  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.317  -0.334  -1.171  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.896   1.380  -0.658  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.356   0.126  -0.942  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.998  -0.766   2.379  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.976   0.455  -0.368  1.00  0.00           H  
HETATM   46  H25 UNL     1       3.786   0.592   1.191  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.358  -1.973  -0.361  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.250  -1.860   1.182  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.775  -0.533  -1.529  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.346  -2.990  -0.982  1.00  0.00           H  
HETATM   51  H30 UNL     1       6.633  -2.010  -1.750  1.00  0.00           H  
HETATM   52  H31 UNL     1       6.750  -2.315  -0.003  1.00  0.00           H  
HETATM   53  H32 UNL     1       5.367   1.153   0.033  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.331  -0.044   1.057  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.711   0.809  -1.872  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.738  -0.418  -1.053  1.00  0.00           H  
HETATM   57  H36 UNL     1       8.902   1.360  -0.619  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    4
CONECT    3   25   26   27
CONECT    4    5   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    9    9
CONECT    8   33   34   35
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   14   14
CONECT   13   41   42   43
CONECT   14   15   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   57
END

HMDB0032147
     RDKit          3D
Geranylcitronellol
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.1525   -1.0019   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -0.3982   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.2746   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388    0.9266   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.5143   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    2.3314   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    1.6168    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9871    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    1.5027    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.7905    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.4457    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.1521    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3311   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.3709    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -0.0839    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.2976    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.9183   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -2.1181   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.2235    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.4834   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    1.5289   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -1.6878   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -1.6189    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -0.2068    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -1.0760   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -2.3380   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0796   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.5440   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.1159   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.6802   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    3.2713   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    2.7210   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.0655    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    1.1004    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.5455    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.9972    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.5792    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    1.5194    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -1.1888    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.9438    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.3338   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.3798   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.1259   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.7656    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.4549   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.5920    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.9731   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -1.8601    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.5327   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -2.9895   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -2.0104   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499   -2.3148   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    1.1535    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0445    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    0.8094   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.4183   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    1.3596   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,10E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol	HMDB
Geranylcitronellol	MeSH

Chemical Formula

C₂₀H₃₆O

Average Molecular Weight

292.4992

Monoisotopic Molecular Weight

292.276615774

IUPAC Name

(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol

Traditional Name

(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol

CAS Registry Number

36237-66-8

SMILES

CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+

InChI Key

ZKWFMIAGZQACFE-NWLVNBMCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000210 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032147)

Source

Endogenous

Endogenous (HMDB: HMDB0032147)

Plant

Plant (HMDB: HMDB0032147)

Animal

Animal (HMDB: HMDB0032147)

Exogenous

Food

Food (HMDB: HMDB0032147)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032147)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032147)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032147)

Lipid metabolism pathway (HMDB: HMDB0032147)

Cellular process

Cell signaling (HMDB: HMDB0032147)

Biochemical process

Lipid transport (HMDB: HMDB0032147)

Role

Biological role

Energy source (HMDB: HMDB0032147)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032147)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	6.5	ALOGPS
logP	6.07	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.9	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	11	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	174.566	31661259
DarkChem	[M-H]-	173.217	31661259
DeepCCS	[M+H]+	177.001	30932474
DeepCCS	[M-H]-	174.643	30932474
DeepCCS	[M-2H]-	207.528	30932474
DeepCCS	[M+Na]+	183.094	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geranylcitronellol	CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	2784.5	Standard polar	33892256
Geranylcitronellol	CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	2116.2	Standard non polar	33892256
Geranylcitronellol	CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	2177.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Geranylcitronellol,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)CCO[Si](C)(C)C	2191.2	Semi standard non polar	33892256
Geranylcitronellol,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)CCO[Si](C)(C)C(C)(C)C	2413.1	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 - Geranylcitronellol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6690000000-108fb18b3d67ed8f2906	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranylcitronellol GC-MS (1 TMS) - 70eV, Positive	splash10-002b-7894000000-19dbfbbdae15097358e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranylcitronellol 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 - Geranylcitronellol 10V, Positive-QTOF	splash10-002f-0290000000-61a977018515b5fbcadb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 20V, Positive-QTOF	splash10-06fu-5960000000-fa57505f67ee63cb2a35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 40V, Positive-QTOF	splash10-066u-9630000000-5dcf5ea08c68cd0e0199	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 10V, Negative-QTOF	splash10-0006-0090000000-176d6b04fd1282ea3c14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 20V, Negative-QTOF	splash10-03dl-0090000000-566f08b3eb26102f5586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 40V, Negative-QTOF	splash10-0a4i-4590000000-8510e8a85034e76bbf02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 10V, Negative-QTOF	splash10-0006-0090000000-98f8d1ab70933e7f6fae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 20V, Negative-QTOF	splash10-01ox-0090000000-9df745aec7697fdc8370	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 40V, Negative-QTOF	splash10-0a4s-0690000000-a1ddd22351b6c861cb4b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 10V, Positive-QTOF	splash10-002f-3690000000-74e0a36d8aefcdfc3eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 20V, Positive-QTOF	splash10-001m-7910000000-5814e00e9c2a9af5b483	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylcitronellol 40V, Positive-QTOF	splash10-067l-9300000000-007c75c35a24041c5720	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

FDB008875

KNApSAcK ID

Not Available

Chemspider ID

4517812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Geranylcitronellol (HMDB0032147)

MOL for HMDB0032147 (Geranylcitronellol)

3D MOL for HMDB0032147 (Geranylcitronellol)

3D SDF for HMDB0032147 (Geranylcitronellol)

3D-SDF for HMDB0032147 (Geranylcitronellol)

PDB for HMDB0032147 (Geranylcitronellol)

3D PDB for HMDB0032147 (Geranylcitronellol)

SMILES for HMDB0032147 (Geranylcitronellol)

INCHI for HMDB0032147 (Geranylcitronellol)

Structure for HMDB0032147 (Geranylcitronellol)

3D Structure for HMDB0032147 (Geranylcitronellol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra