Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:01 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035153

Secondary Accession Numbers

HMDB35153

Metabolite Identification

Common Name

Isodigeranyl

Description

Isodigeranyl belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Isodigeranyl.

Structure

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

HMDB0035153
     RDKit          3D
Isodigeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    0.7474   -1.2514   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.1768   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1998    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.5342    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.1935    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.7319    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.3350    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.1051   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.3039   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.0328    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391    0.2680    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    0.3470    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -0.9177   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.6620   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.8103    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.3488   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    1.2282   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.7761    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257    1.6708    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.6503    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.2583   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.1756   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.7315   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -2.1685   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -1.3647    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -2.0114    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.0628    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.2579    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.7882    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.2988   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.7435    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.4541   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.3645    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.2751   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.1560    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -1.8823    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.1984    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -1.4704   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364   -0.6692   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.5339    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    2.4127   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    1.9809    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114    1.5153   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    1.8094    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.8103    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.6844   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.2894   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.2702   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    1.2866   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    2.6965   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    1.7324    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -1.2583   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -0.8940    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.8717    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  3 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
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 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


  Mrv0541 05061308162D          

 20 19  0  0  0  0            999 V2000
    0.8250    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  2  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035153

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+

> <INCHI_KEY>
MFGOTAHWOBKNNU-XMHGGMMESA-N

> <FORMULA>
C20H34

> <MOLECULAR_WEIGHT>
274.484

> <EXACT_MASS>
274.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39981509358783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
7.059652952666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.08080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035153
     RDKit          3D
Isodigeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    0.7474   -1.2514   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.1768   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1998    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.5342    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.1935    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.7319    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.3350    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.1051   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.3039   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.0328    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391    0.2680    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    0.3470    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -0.9177   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.6620   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.8103    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.3488   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    1.2282   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.7761    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257    1.6708    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.6503    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.2583   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.1756   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.7315   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -2.1685   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -1.3647    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -2.0114    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.0628    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.2579    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.7882    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.2988   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.7435    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.4541   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.3645    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.2751   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.1560    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -1.8823    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.1984    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -1.4704   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364   -0.6692   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.5339    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    2.4127   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    1.9809    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114    1.5153   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    1.8094    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.8103    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.6844   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.2894   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.2702   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    1.2866   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    2.6965   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    1.7324    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -1.2583   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -0.8940    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.8717    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  3 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
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 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                                 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       1.540   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.137  10.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.137   8.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977  -2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517   5.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.057   8.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.827   9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.517   8.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   6.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.977   2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.437   5.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.367   9.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.207  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747   6.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.207   4.207   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   20                                                            
CONECT    8    1   20                                                       
CONECT    9   11   13                                                       
CONECT   10   12   15                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13    9   19                                                       
CONECT   14   16   19                                                       
CONECT   15   10   20                                                       
CONECT   16   14   20                                                       
CONECT   17    2    3   11                                                  
CONECT   18    4    5   12                                                  
CONECT   19    6   13   14                                                  
CONECT   20    7    8   15   16                                             
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0035153
HETATM    1  C1  UNL     1       0.747  -1.251  -1.932  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.195  -0.177  -1.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.518  -0.200   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.032  -1.534   0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.312   0.193   0.989  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.811  -0.732   0.751  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.992  -0.335   0.251  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.106   1.105  -0.055  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.075  -1.304  -0.015  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.281  -1.033   0.815  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.939   0.268   0.653  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.186   0.347   0.164  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.871  -0.918  -0.205  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.882   1.662  -0.011  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.656   0.810   0.379  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.812   0.349  -0.461  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.989   1.228  -0.346  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.134   0.776   0.089  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.326   1.671   0.204  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.298  -0.650   0.487  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.506  -1.258  -2.988  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.619  -2.176  -1.346  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.323   0.732  -1.869  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.346  -2.169  -0.227  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.890  -1.365   1.335  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.255  -2.011   1.247  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.579   0.063   2.085  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.070   1.258   0.888  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.731  -1.788   0.974  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.940   1.299  -0.779  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.208   1.743   0.815  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.194   1.454  -0.651  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.715  -2.364   0.171  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.325  -1.275  -1.111  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.046  -1.156   1.926  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.021  -1.882   0.659  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.477   1.198   0.934  1.00  0.00           H  
HETATM   38  H18 UNL     1      -6.234  -1.470  -0.921  1.00  0.00           H  
HETATM   39  H19 UNL     1      -7.836  -0.669  -0.698  1.00  0.00           H  
HETATM   40  H20 UNL     1      -7.024  -1.534   0.696  1.00  0.00           H  
HETATM   41  H21 UNL     1      -6.172   2.413  -0.406  1.00  0.00           H  
HETATM   42  H22 UNL     1      -7.311   1.981   0.968  1.00  0.00           H  
HETATM   43  H23 UNL     1      -7.711   1.515  -0.738  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.301   1.809   0.070  1.00  0.00           H  
HETATM   45  H25 UNL     1       2.960   0.810   1.434  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.090  -0.684  -0.167  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.453   0.289  -1.509  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.893   2.270  -0.630  1.00  0.00           H  
HETATM   49  H29 UNL     1       8.171   1.287  -0.432  1.00  0.00           H  
HETATM   50  H30 UNL     1       7.038   2.697  -0.097  1.00  0.00           H  
HETATM   51  H31 UNL     1       7.693   1.732   1.251  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.030  -1.258  -0.425  1.00  0.00           H  
HETATM   53  H33 UNL     1       5.533  -0.894   1.266  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.319  -0.872   0.817  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   15
CONECT    4   24   25   26
CONECT    5    6   27   28
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   30   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   37
CONECT   12   13   14
CONECT   13   38   39   40
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

HMDB0035153
     RDKit          3D
Isodigeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    0.7474   -1.2514   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.1768   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.1998    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.5342    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.1935    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.7319    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -0.3350    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.1051   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.3039   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.0328    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391    0.2680    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    0.3470    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -0.9177   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.6620   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.8103    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.3488   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    1.2282   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.7761    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257    1.6708    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.6503    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.2583   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.1756   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.7315   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -2.1685   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -1.3647    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -2.0114    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.0628    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.2579    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.7882    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.2988   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.7435    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.4541   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.3645    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.2751   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.1560    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -1.8823    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.1984    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -1.4704   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364   -0.6692   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -1.5339    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    2.4127   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    1.9809    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114    1.5153   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    1.8094    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.8103    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.6844   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.2894   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.2702   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    1.2866   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    2.6965   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    1.7324    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -1.2583   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -0.8940    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.8717    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  3 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
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 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

Value	Source
2,6,9,13-Tetramethyl-9-vinyl-2,6,12-tetradecatriene, 8ci	HMDB
9-Ethenyl-2,6,9,13-tetramethyl-2,6,12-tetradecatriene, 9ci	HMDB

Chemical Formula

C₂₀H₃₄

Average Molecular Weight

274.484

Monoisotopic Molecular Weight

274.266051088

IUPAC Name

(6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene

Traditional Name

(6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene

CAS Registry Number

5981-30-6

SMILES

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

InChI Identifier

InChI=1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+

InChI Key

MFGOTAHWOBKNNU-XMHGGMMESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
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

Cytoplasm (HMDB: HMDB0035153)
Cell membrane (HMDB: HMDB0035153)

Cellular substructure

Extracellular (HMDB: HMDB0035153)
Membrane (HMDB: HMDB0035153)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035153)

Source

Endogenous

Endogenous (HMDB: HMDB0035153)

Plant

Plant (HMDB: HMDB0035153)

Animal

Animal (HMDB: HMDB0035153)

Exogenous

Food

Food (HMDB: HMDB0035153)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035153)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035153)

Cellular process

Cell signaling (HMDB: HMDB0035153)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035153)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035153)

Nutrient

Nutrient (HMDB: HMDB0035153)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035153)

Emulsifier (HMDB: HMDB0035153)

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	0.00047 g/L	ALOGPS
logP	7.01	ALOGPS
logP	7.06	ChemAxon
logS	-5.8	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	96.08 m³·mol⁻¹	ChemAxon
Polarizability	36.4 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
DarkChem	[M+H]+	170.893	31661259
DarkChem	[M-H]-	171.396	31661259
DeepCCS	[M+H]+	176.451	30932474
DeepCCS	[M-H]-	174.093	30932474
DeepCCS	[M-2H]-	206.979	30932474
DeepCCS	[M+Na]+	182.544	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.0	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isodigeranyl	CC(C)=CCC\C(C)=C\CC(C)(CCC=C(C)C)C=C	2118.6	Standard polar	33892256
Isodigeranyl	CC(C)=CCC\C(C)=C\CC(C)(CCC=C(C)C)C=C	1828.7	Standard non polar	33892256
Isodigeranyl	CC(C)=CCC\C(C)=C\CC(C)(CCC=C(C)C)C=C	1789.2	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 - Isodigeranyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-4960000000-4cea8d5e9cf48f092682	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isodigeranyl 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 - Isodigeranyl 10V, Positive-QTOF	splash10-004i-0390000000-bbbe81170668d352d98e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 20V, Positive-QTOF	splash10-0q29-3950000000-7ec24c24cd922fdaed48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 40V, Positive-QTOF	splash10-014i-9610000000-371699cd2b3ce7d2eb25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 10V, Negative-QTOF	splash10-00di-0090000000-f2d8d17967acaad15d02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 20V, Negative-QTOF	splash10-00di-0090000000-768f0b8e535cf207ac60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 40V, Negative-QTOF	splash10-0a4u-1890000000-e85d7a0bea876b7c24f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 10V, Negative-QTOF	splash10-00di-0090000000-6d027560b1c478c2615d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 20V, Negative-QTOF	splash10-00di-0390000000-4318a7923d3389b3ee47	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 40V, Negative-QTOF	splash10-00g0-1960000000-2b3e04aa369b289fabf8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 10V, Positive-QTOF	splash10-0cei-1920000000-03d7400dd178f6f02441	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 20V, Positive-QTOF	splash10-001i-7900000000-d93769f6ea8a7dc19a46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodigeranyl 40V, Positive-QTOF	splash10-0540-9600000000-537fb9764fb952952ab7	2021-09-24	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

FDB013790

KNApSAcK ID

Not Available

Chemspider ID

8576585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10401147

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 Isodigeranyl (HMDB0035153)

MOL for HMDB0035153 (Isodigeranyl)

3D MOL for HMDB0035153 (Isodigeranyl)

3D SDF for HMDB0035153 (Isodigeranyl)

3D-SDF for HMDB0035153 (Isodigeranyl)

PDB for HMDB0035153 (Isodigeranyl)

3D PDB for HMDB0035153 (Isodigeranyl)

SMILES for HMDB0035153 (Isodigeranyl)

INCHI for HMDB0035153 (Isodigeranyl)

Structure for HMDB0035153 (Isodigeranyl)

3D Structure for HMDB0035153 (Isodigeranyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra