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 20:06:04 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035154

Secondary Accession Numbers

HMDB35154

Metabolite Identification

Common Name

(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol

Description

(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol.

Structure

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


  Mrv0541 02241215342D          

 26 25  0  0  0  0            999 V2000
   -7.1486    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

HMDB0035154
     RDKit          3D
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9422   -0.6912    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2334   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.5018   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8256    0.8881   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    0.3683   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.6075   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -0.0409    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.4003   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.6041   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    1.9947   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.3458   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.9534   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    0.3493    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.9499    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3400    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.8652    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.5373    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5448    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.8983   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.7422    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -2.2300   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -1.8567   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -0.6277   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.6689   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    1.6104   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.4045   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -1.1807    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -1.4450    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.1791    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454    0.8167   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643    2.0047   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9924    0.4904    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5596    1.0221   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -1.6894   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.0687   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    1.0381    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.5404    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.4329   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    2.2227   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    2.7120   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    2.2565    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.9067   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.7085   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0316   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.7698   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.7425    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.3830    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    2.0271    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.5954    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.7867    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.7702    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.5149    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.3211    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.0089    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.1096    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    0.0689   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.0223    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -2.4201   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -2.9726    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -2.1836    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -3.7075    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -3.3936   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.9553   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   -2.3138    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -2.6218   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3997   -0.7851   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4031   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.6858    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1817    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    2.5641    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    1.6284   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327    2.2368   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.7047   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    1.8481   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END


  Mrv0541 02241215342D          

 26 25  0  0  0  0            999 V2000
   -7.1486    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035154

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+

> <INCHI_KEY>
QVAALZYWZYXTTP-OCQYTUGVSA-N

> <FORMULA>
C25H48O

> <MOLECULAR_WEIGHT>
364.648

> <EXACT_MASS>
364.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.974824504089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

> <ALOGPS_LOGP>
8.88

> <JCHEM_LOGP>
8.698264565

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.03989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035154
     RDKit          3D
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9422   -0.6912    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2334   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.5018   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8256    0.8881   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    0.3683   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.6075   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -0.0409    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.4003   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.6041   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    1.9947   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.3458   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.9534   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    0.3493    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.9499    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3400    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.8652    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.5373    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5448    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.8983   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.7422    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -2.2300   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -1.8567   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -0.6277   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.6689   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    1.6104   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.4045   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -1.1807    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -1.4450    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.1791    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454    0.8167   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643    2.0047   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9924    0.4904    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5596    1.0221   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -1.6894   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.0687   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    1.0381    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.5404    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.4329   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    2.2227   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    2.7120   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    2.2565    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.9067   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.7085   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0316   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.7698   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.7425    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.3830    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    2.0271    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.5954    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.7867    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.7702    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.5149    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.3211    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.0089    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.1096    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    0.0689   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.0223    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -2.4201   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -2.9726    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -2.1836    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -3.7075    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -3.3936   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.9553   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   -2.3138    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -2.6218   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3997   -0.7851   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4031   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.6858    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1817    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    2.5641    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    1.6284   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327    2.2368   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.7047   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    1.8481   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.344   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.010   0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.675   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.341   0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.006   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.672   0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.338   1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003   0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.669   1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003   0.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.338   1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.672   0.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.006   1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.341   0.387   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.675   1.156   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.010   0.387   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.344   1.156   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.010  -1.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.672  -1.156   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -1.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.003  -1.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.341  -1.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    2                                                            
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0035154
HETATM    1  C1  UNL     1       7.942  -0.691   1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.629  -0.233  -0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.517   0.502  -0.935  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.826   0.888  -0.360  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.826   0.368  -1.181  1.00  0.00           O  
HETATM    6  C5  UNL     1       6.315  -0.608  -0.878  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.199  -0.041   0.002  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.867  -0.400  -0.583  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.069   0.604  -0.923  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.496   1.995  -0.726  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.720   0.346  -1.515  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.657   0.953  -0.625  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.709   0.349   0.758  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.340   0.950   1.641  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.285   0.340   3.034  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.702   0.865   1.042  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.150  -0.537   0.772  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.562  -0.545   0.154  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.027  -1.898  -0.122  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.070  -2.742   1.191  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.208  -2.230  -0.910  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.564  -1.857  -0.621  1.00  0.00           C  
HETATM   23  C22 UNL     1      -7.296  -0.628  -0.700  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.928   0.669  -0.090  1.00  0.00           C  
HETATM   25  C24 UNL     1      -8.176   1.610  -0.358  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.882   1.405  -0.960  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.936  -1.181   1.143  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.203  -1.445   1.422  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.871   0.179   1.788  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.245   0.817  -1.934  1.00  0.00           H  
HETATM   31  H5  UNL     1       9.964   2.005  -0.366  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.992   0.490   0.643  1.00  0.00           H  
HETATM   33  H7  UNL     1      11.560   1.022  -1.302  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.203  -1.689  -0.995  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.233  -0.069  -1.843  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.312   1.038   0.137  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.254  -0.540   0.993  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.565  -1.433  -0.723  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.448   2.223  -1.283  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.753   2.712  -1.104  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.688   2.256   0.330  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.667   0.907  -2.482  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.537  -0.709  -1.732  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.869   2.032  -0.530  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.340   0.770  -1.077  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.464  -0.743   0.623  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.710   0.383   1.189  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.066   2.027   1.781  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.704   0.595   3.482  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.056   0.787   3.673  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.316  -0.770   2.996  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.777   1.515   0.154  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.423   1.321   1.784  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.477  -1.009   0.062  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.233  -1.110   1.713  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.431   0.069  -0.759  1.00  0.00           H  
HETATM   57  H31 UNL     1      -4.203   0.022   0.857  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.141  -2.420  -0.655  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.038  -2.973   1.525  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.667  -2.184   1.920  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.518  -3.708   0.876  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.190  -3.394  -1.044  1.00  0.00           H  
HETATM   63  H37 UNL     1      -5.034  -1.955  -2.033  1.00  0.00           H  
HETATM   64  H38 UNL     1      -6.876  -2.314   0.431  1.00  0.00           H  
HETATM   65  H39 UNL     1      -7.247  -2.622  -1.240  1.00  0.00           H  
HETATM   66  H40 UNL     1      -8.400  -0.785  -0.315  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.606  -0.403  -1.819  1.00  0.00           H  
HETATM   68  H42 UNL     1      -6.633   0.686   0.924  1.00  0.00           H  
HETATM   69  H43 UNL     1      -9.039   1.182   0.161  1.00  0.00           H  
HETATM   70  H44 UNL     1      -7.899   2.564   0.099  1.00  0.00           H  
HETATM   71  H45 UNL     1      -8.269   1.628  -1.459  1.00  0.00           H  
HETATM   72  H46 UNL     1      -6.333   2.237  -1.526  1.00  0.00           H  
HETATM   73  H47 UNL     1      -5.464   0.705  -1.706  1.00  0.00           H  
HETATM   74  H48 UNL     1      -5.084   1.848  -0.340  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    6
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9    9   38
CONECT    9   10   11
CONECT   10   39   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   16   48
CONECT   15   49   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69   70   71
CONECT   26   72   73   74
END

HMDB0035154
     RDKit          3D
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9422   -0.6912    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2334   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166    0.5018   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8256    0.8881   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    0.3683   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.6075   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -0.0409    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.4003   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.6041   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    1.9947   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.3458   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.9534   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    0.3493    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.9499    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3400    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.8652    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.5373    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5448    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -1.8983   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.7422    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -2.2300   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -1.8567   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -0.6277   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.6689   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    1.6104   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.4045   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -1.1807    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -1.4450    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.1791    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454    0.8167   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643    2.0047   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9924    0.4904    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5596    1.0221   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -1.6894   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.0687   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    1.0381    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.5404    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.4329   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    2.2227   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    2.7120   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    2.2565    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.9067   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.7085   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0316   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.7698   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.7425    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.3830    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    2.0271    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.5954    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.7867    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.7702    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.5149    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.3211    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.0089    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.1096    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    0.0689   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.0223    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -2.4201   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -2.9726    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -2.1836    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -3.7075    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -3.3936   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.9553   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760   -2.3138    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -2.6218   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3997   -0.7851   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4031   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.6858    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1817    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    2.5641    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    1.6284   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327    2.2368   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.7047   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    1.8481   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-diiodo-Benzoic acid	HMDB
2,5-DIIODOBENZOIC ACID	HMDB

Chemical Formula

C₂₅H₄₈O

Average Molecular Weight

364.648

Monoisotopic Molecular Weight

364.370516158

IUPAC Name

(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

Traditional Name

(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

CAS Registry Number

26549-03-1

SMILES

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO

InChI Identifier

InChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+

InChI Key

QVAALZYWZYXTTP-OCQYTUGVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Polyprenol skeleton
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035154)

Source

Endogenous

Endogenous (HMDB: HMDB0035154)

Plant

Plant (HMDB: HMDB0035154)

Animal

Animal (HMDB: HMDB0035154)

Exogenous

Food

Food (HMDB: HMDB0035154)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0035154)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035154)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035154)

Lipid metabolism pathway (HMDB: HMDB0035154)

Cellular process

Cell signaling (HMDB: HMDB0035154)

Biochemical process

Lipid transport (HMDB: HMDB0035154)

Role

Biological role

Energy source (HMDB: HMDB0035154)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035154)

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	1.4e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	8.88	ALOGPS
logP	8.7	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	120.04 m³·mol⁻¹	ChemAxon
Polarizability	49.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.888	31661259
DarkChem	[M-H]-	186.128	31661259
DeepCCS	[M+H]+	201.986	30932474
DeepCCS	[M-H]-	199.435	30932474
DeepCCS	[M-2H]-	232.65	30932474
DeepCCS	[M+Na]+	208.329	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	201.8	32859911
AllCCS	[M+HCOO]-	205.0	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.	10.21 minutes	32390414
Predicted by Siyang on May 30, 2022	30.9151 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3963.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	946.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	362.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	495.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	682.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1449.0 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	1265.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2739.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	955.1 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	2324.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1000.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	658.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	649.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	825.0 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO	2573.4	Standard polar	33892256
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO	2537.3	Standard non polar	33892256
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO	2568.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol,1TMS,isomer #1	C/C(=C\CO[Si](C)(C)C)CC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C	2613.6	Semi standard non polar	33892256
(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol,1TBDMS,isomer #1	C/C(=C\CO[Si](C)(C)C(C)(C)C)CC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C	2843.4	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 - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004v-6974000000-2a4ef83362351793f064	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9662400000-929722a3e0060ef13589	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 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 - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 10V, Positive-QTOF	splash10-014j-0019000000-26a5bfea5d7bfa8ec3cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 20V, Positive-QTOF	splash10-00kb-6594000000-168599d0c61a9ac4f361	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 40V, Positive-QTOF	splash10-0lk9-8492000000-000c602b2936bbdc9d37	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 10V, Negative-QTOF	splash10-03di-0009000000-fda727f85fbc83ae52b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 20V, Negative-QTOF	splash10-01q9-0009000000-90110778a917f2b5b8e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 40V, Negative-QTOF	splash10-014j-4329000000-f86fbce832bede770d4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 10V, Positive-QTOF	splash10-014j-2139000000-53cbd68b1680b6136547	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 20V, Positive-QTOF	splash10-0r6r-7922000000-47206d16350d1d28e907	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 40V, Positive-QTOF	splash10-0ac1-9200000000-ef7f233e156cec39d6b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 10V, Negative-QTOF	splash10-03di-0009000000-7898b749e7c4ad06216b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 20V, Negative-QTOF	splash10-03di-0009000000-ad655a046cb3c2e3f270	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol 40V, Negative-QTOF	splash10-01ow-2149000000-640b8eae45a08972a841	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

FDB013791

KNApSAcK ID

Not Available

Chemspider ID

35013859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57418214

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848051

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 (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol (HMDB0035154)

MOL for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

3D MOL for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

3D SDF for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

3D-SDF for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

PDB for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

3D PDB for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

SMILES for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

INCHI for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

Structure for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

3D Structure for HMDB0035154 ((2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra