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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:40:55 UTC

Update Date

2021-09-26 23:05:26 UTC

HMDB ID

HMDB0252700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Geran-8-YL geran

Description

Geran-8-YL geran 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. Based on a literature review a small amount of articles have been published on Geran-8-YL geran. This compound has been identified in human blood as reported by (PMID: 31557052 ). Geran-8-yl geran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Geran-8-YL geran is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252700
     RDKit          3D
Geran-8-YL geran
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.1121   -1.9074   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -1.3789    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.2155   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    0.5643   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.2898    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.4672   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.9632    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.3121    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.0035   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.9031    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.0724    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    1.6477    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    1.1562    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.9949    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -0.1962    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.2899   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.2382   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -0.5955   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -2.0376   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0320   -0.0805   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -3.0254   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -1.4829   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -1.6412   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.9536    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -0.0403   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.7094   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.5796   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.2581    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -0.3949    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.2735   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.4355   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.9319    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -0.8989   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.5781    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.6271   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.8326    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1210    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.0923   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.6858   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    2.6744    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    1.3158    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    2.7623    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    2.4301    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.8376    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.7995    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    0.3152   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.3288   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.2685   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -2.6238   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -2.4151   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.2080   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384   -0.7931    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.0470   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    0.8824    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652309112112412D          

 20 19  0  0  0  0            999 V2000
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252700

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3

> <INCHI_KEY>
HSOYJGBJQAKCNA-UHFFFAOYSA-N

> <FORMULA>
C20H34

> <MOLECULAR_WEIGHT>
274.492

> <EXACT_MASS>
274.266051095

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14639159951234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
7.102583002666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
97.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252700
     RDKit          3D
Geran-8-YL geran
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.1121   -1.9074   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -1.3789    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.2155   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    0.5643   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.2898    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.4672   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.9632    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.3121    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.0035   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.9031    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.0724    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    1.6477    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    1.1562    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.9949    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -0.1962    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.2899   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.2382   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -0.5955   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -2.0376   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0320   -0.0805   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -3.0254   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -1.4829   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -1.6412   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.9536    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -0.0403   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.7094   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.5796   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.2581    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -0.3949    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.2735   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.4355   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.9319    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -0.8989   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.5781    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.6271   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.8326    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1210    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.0923   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.6858   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    2.6744    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    1.3158    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    2.7623    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    2.4301    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.8376    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.7995    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    0.3152   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.3288   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.2685   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -2.6238   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -2.4151   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.2080   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384   -0.7931    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.0470   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    0.8824    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0252700
HETATM    1  C1  UNL     1       8.112  -1.907  -0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.944  -1.379   0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.389  -0.216  -0.009  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.980   0.564  -1.137  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.214   0.290   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.058   0.467  -0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.843   0.963   0.447  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.684   0.312   0.465  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.500  -1.003  -0.183  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.505   0.903   1.156  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.580   1.072   0.113  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.810   1.648   0.649  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.021   1.156   0.700  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.097   1.995   1.317  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.321  -0.196   0.218  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.282  -0.290  -0.934  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.623   0.238  -0.703  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.670  -0.595  -0.750  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.434  -2.038  -1.038  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.032  -0.081  -0.519  1.00  0.00           C  
HETATM   21  H1  UNL     1       8.148  -3.025  -0.430  1.00  0.00           H  
HETATM   22  H2  UNL     1       9.068  -1.483  -0.071  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.996  -1.641  -1.540  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.525  -1.954   1.110  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.832  -0.040  -2.061  1.00  0.00           H  
HETATM   26  H6  UNL     1       8.058   0.709  -0.897  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.540   1.580  -1.214  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.509   1.258   1.205  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.975  -0.395   1.594  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.394   1.273  -0.921  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.952  -0.436  -0.800  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.914   1.932   0.945  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.057  -0.899  -1.207  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.758  -1.578   0.408  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.416  -1.627  -0.195  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.732   1.833   1.692  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.153   0.121   1.886  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.777   0.092  -0.334  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.151   1.686  -0.735  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.676   2.674   1.080  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.910   1.316   1.628  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.501   2.762   0.661  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.723   2.430   2.290  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.424  -0.838   0.028  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.847  -0.800   1.052  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.829   0.315  -1.759  1.00  0.00           H  
HETATM   47  H27 UNL     1      -4.331  -1.329  -1.345  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.853   1.269  -0.509  1.00  0.00           H  
HETATM   49  H29 UNL     1      -7.355  -2.624  -0.891  1.00  0.00           H  
HETATM   50  H30 UNL     1      -5.700  -2.415  -0.294  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.036  -2.208  -2.039  1.00  0.00           H  
HETATM   52  H32 UNL     1      -8.638  -0.793   0.092  1.00  0.00           H  
HETATM   53  H33 UNL     1      -8.581   0.047  -1.479  1.00  0.00           H  
HETATM   54  H34 UNL     1      -8.053   0.882   0.003  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   24
CONECT    3    4    5
CONECT    4   25   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8    8   32
CONECT    8    9   10
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   18   48
CONECT   18   19   20
CONECT   19   49   50   51
CONECT   20   52   53   54
END

HMDB0252700
     RDKit          3D
Geran-8-YL geran
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.1121   -1.9074   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -1.3789    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.2155   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    0.5643   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.2898    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.4672   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.9632    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.3121    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.0035   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.9031    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.0724    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    1.6477    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    1.1562    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.9949    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -0.1962    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.2899   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.2382   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -0.5955   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -2.0376   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0320   -0.0805   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -3.0254   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -1.4829   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -1.6412   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.9536    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -0.0403   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.7094   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.5796   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.2581    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -0.3949    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.2735   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.4355   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.9319    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -0.8989   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.5781    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.6271   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.8326    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1210    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.0923   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.6858   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    2.6744    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    1.3158    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    2.7623    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    2.4301    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.8376    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.7995    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    0.3152   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.3288   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.2685   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -2.6238   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -2.4151   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359   -2.2080   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384   -0.7931    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.0470   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    0.8824    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄

Average Molecular Weight

274.492

Monoisotopic Molecular Weight

274.266051095

IUPAC Name

2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene

Traditional Name

2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene

CAS Registry Number

Not Available

SMILES

CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3

InChI Key

HSOYJGBJQAKCNA-UHFFFAOYSA-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
Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	7.18	ALOGPS
logP	7.1	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.01 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	175.919	30932474
DeepCCS	[M-H]-	173.561	30932474
DeepCCS	[M-2H]-	206.447	30932474
DeepCCS	[M+Na]+	182.012	30932474
AllCCS	[M+H]+	178.4	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.2	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.5743 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3677.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	790.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	312.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	463.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	921.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	960.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2142.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	825.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1340.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	775.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	526.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	736.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geran-8-YL geran	CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	2178.7	Standard polar	33892256
Geran-8-YL geran	CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	1940.4	Standard non polar	33892256
Geran-8-YL geran	CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	1938.0	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 - Geran-8-YL geran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8960000000-d32818d6dd4321fb2340	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geran-8-YL geran 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 - Geran-8-YL geran 10V, Positive-QTOF	splash10-004i-5980000000-f088052bf5e1fc874a22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geran-8-YL geran 20V, Positive-QTOF	splash10-00lr-9810000000-a5ab2010a7fa37c060af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geran-8-YL geran 40V, Positive-QTOF	splash10-015c-9200000000-f3a9274609ec4197cb84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geran-8-YL geran 10V, Negative-QTOF	splash10-00di-0090000000-6d027560b1c478c2615d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geran-8-YL geran 20V, Negative-QTOF	splash10-00di-0090000000-e0d5757a03eb2a31b163	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geran-8-YL geran 40V, Negative-QTOF	splash10-0g4i-0960000000-fc1ccb55d212bb424b0d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3822650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4632241

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Geran-8-YL geran (HMDB0252700)

MOL for HMDB0252700 (Geran-8-YL geran)

3D MOL for HMDB0252700 (Geran-8-YL geran)

3D SDF for HMDB0252700 (Geran-8-YL geran)

3D-SDF for HMDB0252700 (Geran-8-YL geran)

PDB for HMDB0252700 (Geran-8-YL geran)

3D PDB for HMDB0252700 (Geran-8-YL geran)

SMILES for HMDB0252700 (Geran-8-YL geran)

INCHI for HMDB0252700 (Geran-8-YL geran)

Structure for HMDB0252700 (Geran-8-YL geran)

3D Structure for HMDB0252700 (Geran-8-YL geran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra