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Showing metabocard for Eicosen-1-ol (HMDB0303126)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:30:20 UTC
Update Date2021-09-23 23:30:20 UTC
HMDB IDHMDB0303126
Secondary Accession NumbersNone
Metabolite Identification
Common NameEicosen-1-ol
DescriptionEicosen-1-ol belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review a small amount of articles have been published on Eicosen-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303126 (Eicosen-1-ol)


  Mrv0541 02241221022D          

 21 20  0  0  0  0            999 V2000
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -6.1283    0.0000 O   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
  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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303126 (Eicosen-1-ol)

HMDB0303126
     RDKit          3D
Eicosen-1-ol
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9056   -1.3613    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425   -0.5415    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022   -1.4382    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491   -0.6603   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.0434    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    0.7493   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.1128   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.6882   -2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    1.3156   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2514   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.7946   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.5619   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.0777   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.9070   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.3888    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    0.1938    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   -0.7309   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -1.8904    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683   -1.3351    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8674   -1.5017    2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206   -1.0118    3.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -1.7970    3.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -2.1290    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754   -0.6572    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7958    0.2625    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.1182    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320   -1.8431    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -2.2803    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -1.3171   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.1777   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.6729    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.8592    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    1.1543   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.6301   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.9668   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.6267   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.4365   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.0679   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.0533   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    1.9522   -2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.5678   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -0.2253   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.4447    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.1159   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.3720   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    0.8793   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    2.7448   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    2.6458   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.3428    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.2306   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.9669    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    2.0230   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    0.5090    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4011    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -0.1998   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.1070   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -2.5778   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -2.4626    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -0.7968    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -2.0479    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -0.6350    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
M  END
Download

3D SDF for HMDB0303126 (Eicosen-1-ol)


  Mrv0541 02241221022D          

 21 20  0  0  0  0            999 V2000
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -6.1283    0.0000 O   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
  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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303126

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC\C=C\O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h19-21H,2-18H2,1H3/b20-19+

> <INCHI_KEY>
ACJQRYKUUGFHPV-FMQUCBEESA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.531

> <EXACT_MASS>
296.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.126619859403924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-icos-1-en-1-ol

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
8.460698745333332

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.892432938431563

> <JCHEM_PKA_STRONGEST_BASIC>
-4.595449832730034

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.844

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-icos-1-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303126 (Eicosen-1-ol)

HMDB0303126
     RDKit          3D
Eicosen-1-ol
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9056   -1.3613    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425   -0.5415    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022   -1.4382    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491   -0.6603   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.0434    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    0.7493   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.1128   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.6882   -2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    1.3156   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2514   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.7946   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.5619   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.0777   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.9070   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.3888    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    0.1938    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   -0.7309   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -1.8904    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683   -1.3351    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8674   -1.5017    2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206   -1.0118    3.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -1.7970    3.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -2.1290    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754   -0.6572    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7958    0.2625    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.1182    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320   -1.8431    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -2.2803    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -1.3171   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.1777   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.6729    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.8592    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    1.1543   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.6301   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.9668   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.6267   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.4365   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.0679   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.0533   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    1.9522   -2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.5678   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -0.2253   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.4447    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.1159   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.3720   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    0.8793   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    2.7448   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    2.6458   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.3428    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.2306   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.9669    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    2.0230   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    0.5090    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4011    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -0.1998   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.1070   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -2.5778   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -2.4626    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -0.7968    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -2.0479    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -0.6350    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
M  END
Download

PDB for HMDB0303126 (Eicosen-1-ol)

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      17.146 -11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.151 -11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818 -11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.152 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.486 -10.669   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      43.820 -11.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END
Download

3D PDB for HMDB0303126 (Eicosen-1-ol)

COMPND    HMDB0303126
HETATM    1  C1  UNL     1      -7.906  -1.361   2.983  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.143  -0.541   1.949  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.702  -1.438   0.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.949  -0.660  -0.235  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.742  -0.043   0.371  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.947   0.749  -0.621  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.472  -0.113  -1.732  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.683   0.688  -2.723  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.488   1.316  -2.069  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.612   0.251  -1.491  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.639   0.795  -0.815  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.516   1.562  -1.738  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.715   2.078  -0.996  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.489   0.907  -0.435  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.722   1.389   0.305  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.446   0.194   0.857  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.882  -0.731  -0.223  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.615  -1.890   0.443  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.768  -1.335   1.172  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.867  -1.502   2.469  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.921  -1.012   3.233  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.227  -1.797   3.748  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.527  -2.129   2.507  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.575  -0.657   3.515  1.00  0.00           H  
HETATM   25  H4  UNL     1      -7.796   0.263   1.610  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.277  -0.118   2.515  1.00  0.00           H  
HETATM   27  H6  UNL     1      -7.632  -1.843   0.357  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.117  -2.280   1.189  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.752  -1.317  -1.086  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.582   0.178  -0.639  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.990   0.673   1.202  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.074  -0.859   0.749  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.055   1.154  -0.068  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.524   1.630  -1.010  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.899  -0.967  -1.314  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.334  -0.627  -2.266  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.307   1.437  -3.257  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.270  -0.068  -3.458  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.835   2.053  -1.319  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.919   1.952  -2.811  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.393  -0.568  -2.199  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.184  -0.225  -0.641  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.312   1.445   0.009  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.185  -0.116  -0.477  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.984   2.372  -2.286  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.878   0.879  -2.565  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.370   2.745  -0.164  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.408   2.646  -1.630  1.00  0.00           H  
HETATM   49  H28 UNL     1       2.912   0.343   0.353  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.691   0.231  -1.261  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.330   1.967   1.192  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.362   2.023  -0.329  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.271   0.509   1.529  1.00  0.00           H  
HETATM   54  H33 UNL     1       4.763  -0.401   1.533  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.600  -0.200  -0.896  1.00  0.00           H  
HETATM   56  H35 UNL     1       5.073  -1.107  -0.851  1.00  0.00           H  
HETATM   57  H36 UNL     1       6.945  -2.578  -0.382  1.00  0.00           H  
HETATM   58  H37 UNL     1       5.929  -2.463   1.076  1.00  0.00           H  
HETATM   59  H38 UNL     1       8.523  -0.797   0.641  1.00  0.00           H  
HETATM   60  H39 UNL     1       7.092  -2.048   2.974  1.00  0.00           H  
HETATM   61  H40 UNL     1       9.706  -0.635   2.720  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   20   59
CONECT   20   21   60
CONECT   21   61
END
Download

SMILES for HMDB0303126 (Eicosen-1-ol)

CCCCCCCCCCCCCCCCCC\C=C\O
Download

INCHI for HMDB0303126 (Eicosen-1-ol)

InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h19-21H,2-18H2,1H3/b20-19+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H40O
Average Molecular Weight296.531
Monoisotopic Molecular Weight296.307915902
IUPAC Name(1E)-icos-1-en-1-ol
Traditional Name(1E)-icos-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC\C=C\O
InChI Identifier
InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h19-21H,2-18H2,1H3/b20-19+
InChI KeyACJQRYKUUGFHPV-FMQUCBEESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEnols
Direct ParentEnols
Alternative Parents
Substituents
  • Enol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.07ALOGPS
logP8.46ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)10.89ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity95.84 m³·mol⁻¹ChemAxon
Polarizability42.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+188.19732859911
AllCCS[M+H-H2O]+185.37432859911
AllCCS[M+Na]+191.56132859911
AllCCS[M+NH4]+190.81132859911
AllCCS[M-H]-183.87532859911
AllCCS[M+Na-2H]-185.52332859911
AllCCS[M+HCOO]-187.49232859911
DeepCCS[M+H]+180.99430932474
DeepCCS[M-H]-176.97430932474
DeepCCS[M-2H]-214.05830932474
DeepCCS[M+Na]+189.96330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 10V, Positive-QTOFsplash10-0002-0090000000-4d93b571a63c63f109972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 20V, Positive-QTOFsplash10-014j-3490000000-6741fd09c10ad10041dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 40V, Positive-QTOFsplash10-052f-9660000000-ecccc46afafe92fcf5a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 10V, Negative-QTOFsplash10-0002-0090000000-494ad64a152d50872b7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 20V, Negative-QTOFsplash10-0002-0090000000-00983e19e22e25ba50022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 40V, Negative-QTOFsplash10-01r6-7390000000-812d6ae616e3313c1cde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 10V, Positive-QTOFsplash10-0002-2090000000-602dafffe4394ec102ff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 20V, Positive-QTOFsplash10-0a4j-9060000000-0c25c2fc4bf3b28a89832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-da9834da4b9605078b962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 10V, Negative-QTOFsplash10-0002-0090000000-d0ab6c96288556a1427a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 20V, Negative-QTOFsplash10-0002-0090000000-62f163f38440ea6aeff92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosen-1-ol 40V, Negative-QTOFsplash10-014i-3090000000-20d16b75f61083ce3a152021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007876
KNApSAcK IDC00020777
Chemspider ID4896139
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365348
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available