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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:05:56 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035152

Secondary Accession Numbers

HMDB35152

Metabolite Identification

Common Name

Digeranyl

Description

Digeranyl 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 Digeranyl.

Structure

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

HMDB0035152
     RDKit          3D
Digeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.2235    0.0158   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.4908   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.3439    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.1571    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.7048    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.0249    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.8699    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -2.1973    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.5540   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    0.6908   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.5093   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.7084   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.3442   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.7772    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.4946   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.1193   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    0.4562    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555   -0.1634    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.1752    2.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.1956    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.0958   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3300   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    0.3877   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    2.4012   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.3180    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.9171   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.5149    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.6405    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.9417   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.0287    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.1208    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.3295    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.9659    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.2764    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.2846   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3847   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.3001   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.9297   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.3604   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    0.4138   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.1016    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.6278    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.8157    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -1.4770   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.7805   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    1.0496   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.5764   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    1.2183    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.5094    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.1957    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.2351    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -1.9799   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806   -0.7528   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -1.6743    0.6434 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  2  0
 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
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 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


  Mrv0541 05061308162D          

 20 19  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    2.0625    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    2.8579    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
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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    3.5724    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035152

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+

> <INCHI_KEY>
UXUPDBJCOQWXPC-LRVMPXQBSA-N

> <FORMULA>
C20H34

> <MOLECULAR_WEIGHT>
274.484

> <EXACT_MASS>
274.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40277279621854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

> <ALOGPS_LOGP>
7.00

> <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

> <JCHEM_REFRACTIVITY>
97.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035152
     RDKit          3D
Digeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.2235    0.0158   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.4908   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.3439    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.1571    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.7048    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.0249    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.8699    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -2.1973    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.5540   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    0.6908   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.5093   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.7084   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.3442   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.7772    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.4946   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.1193   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    0.4562    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555   -0.1634    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.1752    2.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.1956    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.0958   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3300   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    0.3877   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    2.4012   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.3180    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.9171   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.5149    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.6405    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.9417   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.0287    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.1208    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.3295    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.9659    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.2764    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.2846   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3847   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.3001   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.9297   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.3604   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    0.4138   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.1016    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.6278    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.8157    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -1.4770   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.7805   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    1.0496   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.5764   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    1.2183    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.5094    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.1957    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.2351    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -1.9799   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806   -0.7528   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -1.6743    0.6434 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  2  0
 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
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 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                                 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      -2.310   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   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       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080  -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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   11   15                                                       
CONECT   10   12   16                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   19                                                       
CONECT   16   10   20                                                       
CONECT   17    1    2   11                                                  
CONECT   18    3    4   12                                                  
CONECT   19    5   13   15                                                  
CONECT   20    6   14   16                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0035152
HETATM    1  C1  UNL     1       6.224   0.016  -1.567  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.401   0.491  -0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.563   1.344   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.537   0.157   0.755  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.364  -0.705   0.425  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.054   0.025   0.726  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.964  -0.870   0.383  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.900  -2.197   1.124  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.079  -0.554  -0.517  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.077   0.691  -1.263  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.203   1.509  -1.016  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.358   0.708  -1.435  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.311   0.344  -0.568  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.157   0.777   0.828  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.406  -0.495  -1.103  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.744   0.119  -1.039  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.192   0.456   0.321  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.255  -0.163   0.868  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.709   0.175   2.240  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.967  -1.196   0.067  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.240  -1.096  -1.563  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.239   0.330  -1.967  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.029   0.388  -2.227  1.00  0.00           H  
HETATM   24  H4  UNL     1       7.418   2.401  -0.203  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.728   1.318   1.233  1.00  0.00           H  
HETATM   26  H6  UNL     1       8.491   0.917  -0.328  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.685   0.515   1.763  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.416  -1.640   1.017  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.332  -0.942  -0.654  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.070   1.029   0.353  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.070   0.121   1.858  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.894  -2.329   1.560  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.080  -2.966   0.347  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.667  -2.276   1.888  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.276  -1.285  -0.728  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.937   0.385  -2.353  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.969   1.300  -1.280  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.255   1.930  -0.018  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.122   2.360  -1.757  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.418   0.414  -2.490  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.775   0.102   1.483  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.106   0.628   1.202  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.428   1.816   1.046  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.343  -1.477  -0.563  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.216  -0.780  -2.174  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.758   1.050  -1.669  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.466  -0.576  -1.545  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.694   1.218   0.895  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.311  -0.509   3.006  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.324   1.196   2.521  1.00  0.00           H  
HETATM   51  H31 UNL     1      -7.816   0.235   2.280  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.227  -1.980  -0.268  1.00  0.00           H  
HETATM   53  H33 UNL     1      -7.381  -0.753  -0.857  1.00  0.00           H  
HETATM   54  H34 UNL     1      -7.763  -1.674   0.643  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24   25   26
CONECT    4    5   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8    9    9
CONECT    8   32   33   34
CONECT    9   10   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

HMDB0035152
     RDKit          3D
Digeranyl
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.2235    0.0158   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.4908   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.3439    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.1571    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.7048    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.0249    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.8699    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -2.1973    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.5540   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    0.6908   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.5093   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.7084   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.3442   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.7772    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.4946   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.1193   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    0.4562    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555   -0.1634    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.1752    2.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.1956    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.0958   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3300   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    0.3877   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    2.4012   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.3180    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.9171   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.5149    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.6405    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -0.9417   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.0287    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.1208    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.3295    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.9659    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.2764    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.2846   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3847   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.3001   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.9297   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.3604   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    0.4138   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.1016    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.6278    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.8157    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -1.4770   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.7805   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    1.0496   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.5764   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    1.2183    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.5094    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.1957    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.2351    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -1.9799   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806   -0.7528   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626   -1.6743    0.6434 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  2  0
 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
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 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

Value	Source
(2E,6E)-1,1'-Oxybis(3,7-dimethylocta-2,6-diene)	HMDB
1,1'-Oxybis(3,7-dimethyl-(2E,6E)-2,6-octadiene	HMDB
Digeranyl ether	HMDB

Chemical Formula

C₂₀H₃₄

Average Molecular Weight

274.484

Monoisotopic Molecular Weight

274.266051088

IUPAC Name

(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

Traditional Name

(6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene

CAS Registry Number

35162-77-7

SMILES

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

InChI Identifier

InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+

InChI Key

UXUPDBJCOQWXPC-LRVMPXQBSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035152)

Source

Endogenous

Endogenous (HMDB: HMDB0035152)

Plant

Plant (HMDB: HMDB0035152)

Animal

Animal (HMDB: HMDB0035152)

Exogenous

Food

Food (HMDB: HMDB0035152)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0035152)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035152)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035152)

Lipid metabolism pathway (HMDB: HMDB0035152)

Cellular process

Cell signaling (HMDB: HMDB0035152)

Biochemical process

Lipid transport (HMDB: HMDB0035152)

Role

Biological role

Energy source (HMDB: HMDB0035152)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035152)

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	0.0029 g/L	ALOGPS
logP	7	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	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]+	171.946	31661259
DarkChem	[M-H]-	167.901	31661259
DeepCCS	[M+H]+	173.946	30932474
DeepCCS	[M-H]-	171.588	30932474
DeepCCS	[M-2H]-	204.675	30932474
DeepCCS	[M+Na]+	180.039	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	174.8	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	173.2	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.62 minutes	32390414
Predicted by Siyang on May 30, 2022	24.4148 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3676.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	771.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	308.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	454.3 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	891.7 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	924.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2135.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	825.3 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	1314.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	778.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	735.8 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
Digeranyl	CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C	2172.2	Standard polar	33892256
Digeranyl	CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C	1938.7	Standard non polar	33892256
Digeranyl	CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C	1917.4	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 - Digeranyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-5940000000-46cfffa76cbad5372149	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digeranyl 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 - Digeranyl 10V, Positive-QTOF	splash10-004i-0290000000-6b173ad24068dd42fe64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 20V, Positive-QTOF	splash10-0ar0-3970000000-62af8105a45338d7bb84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 40V, Positive-QTOF	splash10-014i-9620000000-00bea2672ae02befc532	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 10V, Negative-QTOF	splash10-00di-0090000000-d3ebc47987c37bd728b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 20V, Negative-QTOF	splash10-00di-0090000000-6d2f28a1082b15411613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 40V, Negative-QTOF	splash10-0ab9-2980000000-f25c9e059decf66d3cf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 10V, Negative-QTOF	splash10-00di-0090000000-6d027560b1c478c2615d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 20V, Negative-QTOF	splash10-00di-0090000000-a8bc9d46ba4830f6ddd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 40V, Negative-QTOF	splash10-05fr-0890000000-e566b0f2d2fe32015a3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 10V, Positive-QTOF	splash10-0059-4980000000-f7b6830d67419a5c26dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 20V, Positive-QTOF	splash10-001i-9720000000-a073ea20d2b74604b9eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digeranyl 40V, Positive-QTOF	splash10-05o0-9500000000-c686768dcbee67cc84a5	2021-09-22	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

FDB013789

KNApSAcK ID

C00014485

Chemspider ID

8554097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10378654

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 Digeranyl (HMDB0035152)

MOL for HMDB0035152 (Digeranyl)

3D MOL for HMDB0035152 (Digeranyl)

3D SDF for HMDB0035152 (Digeranyl)

3D-SDF for HMDB0035152 (Digeranyl)

PDB for HMDB0035152 (Digeranyl)

3D PDB for HMDB0035152 (Digeranyl)

SMILES for HMDB0035152 (Digeranyl)

INCHI for HMDB0035152 (Digeranyl)

Structure for HMDB0035152 (Digeranyl)

3D Structure for HMDB0035152 (Digeranyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra