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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:05 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041106

Secondary Accession Numbers

HMDB41106

Metabolite Identification

Common Name

3-Eicosyne

Description

3-Eicosyne belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon. 3-Eicosyne has been detected, but not quantified in, green vegetables. This could make 3-eicosyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Eicosyne.

Structure

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

HMDB0041106
     RDKit          3D
3-Eicosyne
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.0271    3.1233   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.6948   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621    1.2256   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    0.0251   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.4392   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.9999   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.4552    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.7785   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.1797    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.4792    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.8831    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.1970    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.6301    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -0.9509    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.4125   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    1.0736   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.8166    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    1.4958    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    1.8346   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149    1.4943   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.9636   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    2.2405    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    3.3999   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.9677   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    3.1945   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -1.7025   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.8839   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -3.0955   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -1.6288   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.3356    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.7757    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.8667   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3669   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.5988    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.0851    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.5678    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.0164   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.2002    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.3747    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.2898    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.7176   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.1510    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    0.4437    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -2.0724    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -0.6809    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.7995   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -0.8473   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.4193    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.3548   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    2.9039    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.6523    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    2.0009    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    0.3955    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.2720   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    2.9171   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    1.1314   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    2.4283   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3961    0.8063   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END


  Mrv0541 05061312232D          

 20 19  0  0  0  0            999 V2000
    5.0605    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041106

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC#CCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3

> <INCHI_KEY>
AQBXRWJMJJJCLI-UHFFFAOYSA-N

> <FORMULA>
C20H38

> <MOLECULAR_WEIGHT>
278.5157

> <EXACT_MASS>
278.297351216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53144062441818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icos-3-yne

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
8.939805867333334

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
93.1836

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icos-3-yne

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041106
     RDKit          3D
3-Eicosyne
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.0271    3.1233   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.6948   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621    1.2256   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    0.0251   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.4392   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.9999   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.4552    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.7785   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.1797    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.4792    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.8831    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.1970    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.6301    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -0.9509    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.4125   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    1.0736   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.8166    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    1.4958    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    1.8346   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149    1.4943   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.9636   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    2.2405    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    3.3999   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.9677   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    3.1945   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -1.7025   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.8839   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -3.0955   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -1.6288   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.3356    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.7757    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.8667   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3669   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.5988    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.0851    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.5678    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.0164   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.2002    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.3747    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.2898    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.7176   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.1510    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    0.4437    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -2.0724    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -0.6809    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.7995   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -0.8473   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.4193    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.3548   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    2.9039    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.6523    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    2.0009    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    0.3955    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.2720   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    2.9171   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    1.1314   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    2.4283   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3961    0.8063   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  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       9.446   4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.786   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.453   3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.119   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.447   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.785   4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.781   4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.452   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.115   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.118   4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.448   4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.784   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.782   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.451   4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.116   4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.117   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.449   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.783   4.565   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   20                                                       
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0041106
HETATM    1  C1  UNL     1       7.027   3.123  -0.532  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.312   2.695  -1.786  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.162   1.226  -1.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.037   0.025  -1.860  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.901  -1.439  -1.875  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.987  -2.000  -0.473  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.914  -1.455   0.417  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.539  -1.778  -0.091  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.526  -1.180   0.893  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.117  -1.479   0.423  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.143  -0.883   1.403  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.259  -1.197   0.910  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.307  -0.630   1.843  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.677  -0.951   1.340  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.991  -0.413  -0.013  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.913   1.074  -0.130  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.843   1.817   0.773  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.299   1.496   0.544  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.737   1.835  -0.877  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.215   1.494  -1.052  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.492   3.964  -0.042  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.028   2.240   0.171  1.00  0.00           H  
HETATM   23  H3  UNL     1       8.096   3.400  -0.753  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.897   2.968  -2.698  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.329   3.194  -1.814  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.933  -1.702  -2.311  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.737  -1.884  -2.487  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.030  -3.095  -0.471  1.00  0.00           H  
HETATM   29  H9  UNL     1       6.974  -1.629  -0.065  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.037  -0.336   0.407  1.00  0.00           H  
HETATM   31  H11 UNL     1       5.032  -1.776   1.470  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.374  -2.867  -0.068  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.354  -1.367  -1.083  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.659  -1.599   1.905  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.692  -0.085   0.907  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.966  -2.568   0.279  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.015  -1.016  -0.591  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.276   0.200   1.444  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.326  -1.375   2.383  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.361  -2.290   0.882  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.339  -0.718  -0.092  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.176  -1.151   2.815  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.149   0.444   2.043  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.738  -2.072   1.264  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.432  -0.681   2.111  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.985  -0.799  -0.311  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.268  -0.847  -0.734  1.00  0.00           H  
HETATM   48  H28 UNL     1      -2.872   1.419   0.045  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.143   1.355  -1.178  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.724   2.904   0.598  1.00  0.00           H  
HETATM   51  H31 UNL     1      -4.644   1.652   1.848  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.907   2.001   1.294  1.00  0.00           H  
HETATM   53  H33 UNL     1      -6.436   0.395   0.691  1.00  0.00           H  
HETATM   54  H34 UNL     1      -6.126   1.272  -1.601  1.00  0.00           H  
HETATM   55  H35 UNL     1      -6.584   2.917  -1.048  1.00  0.00           H  
HETATM   56  H36 UNL     1      -8.610   1.131  -0.074  1.00  0.00           H  
HETATM   57  H37 UNL     1      -8.781   2.428  -1.271  1.00  0.00           H  
HETATM   58  H38 UNL     1      -8.396   0.806  -1.880  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   56   57   58
END

HMDB0041106
     RDKit          3D
3-Eicosyne
 58 57  0  0  0  0  0  0  0  0999 V2000
    7.0271    3.1233   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.6948   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621    1.2256   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    0.0251   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.4392   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.9999   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.4552    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.7785   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.1797    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.4792    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.8831    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.1970    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.6301    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -0.9509    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.4125   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    1.0736   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.8166    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    1.4958    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    1.8346   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149    1.4943   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.9636   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    2.2405    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    3.3999   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.9677   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    3.1945   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -1.7025   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.8839   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -3.0955   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -1.6288   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.3356    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.7757    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.8667   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3669   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.5988    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.0851    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.5678    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.0164   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.2002    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.3747    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.2898    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.7176   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.1510    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    0.4437    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -2.0724    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -0.6809    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.7995   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -0.8473   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.4193    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.3548   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    2.9039    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.6523    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    2.0009    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    0.3955    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.2720   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    2.9171   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    1.1314   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    2.4283   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3961    0.8063   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Icosyne	HMDB

Chemical Formula

C₂₀H₃₈

Average Molecular Weight

278.5157

Monoisotopic Molecular Weight

278.297351216

IUPAC Name

icos-3-yne

Traditional Name

icos-3-yne

CAS Registry Number

61886-66-6

SMILES

CCCCCCCCCCCCCCCCC#CCC

InChI Identifier

InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3

InChI Key

AQBXRWJMJJJCLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Acetylenes

Direct Parent

Terminal alkynes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Monosubstituted alkyne
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041106)

Cellular substructure

Membrane (HMDB: HMDB0041106)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041106)

Source

Exogenous

Food

Food (HMDB: HMDB0041106)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041106)

Not Available

Nutrient (HMDB: HMDB0041106)

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	4.1e-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	0.00017 g/L	ALOGPS
logP	8.8	ALOGPS
logP	8.94	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	93.18 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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]+	176.508	31661259
DarkChem	[M-H]-	177.323	31661259
DeepCCS	[M+H]+	173.187	30932474
DeepCCS	[M-H]-	169.168	30932474
DeepCCS	[M-2H]-	206.745	30932474
DeepCCS	[M+Na]+	182.428	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Eicosyne	CCCCCCCCCCCCCCCCC#CCC	2207.8	Standard polar	33892256
3-Eicosyne	CCCCCCCCCCCCCCCCC#CCC	2018.0	Standard non polar	33892256
3-Eicosyne	CCCCCCCCCCCCCCCCC#CCC	2064.4	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 - 3-Eicosyne GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-7930000000-b57796a271fdb2a5251e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Eicosyne GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Eicosyne 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 - 3-Eicosyne 10V, Positive-QTOF	splash10-004i-0090000000-ce17b1f41d196f9ed46d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 20V, Positive-QTOF	splash10-004i-9680000000-557d92c84d778f8b503f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 40V, Positive-QTOF	splash10-052f-9500000000-9e256f2a6ea53fa64bf5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 10V, Negative-QTOF	splash10-004i-0090000000-6474e7cb969409550d3c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 20V, Negative-QTOF	splash10-004i-0090000000-88b0ee7f87e4c3b8c1fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 40V, Negative-QTOF	splash10-0h50-5590000000-ea2fe287177b1321df10	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 10V, Positive-QTOF	splash10-004i-2190000000-7221aec405c0b014c2a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 20V, Positive-QTOF	splash10-004i-9270000000-3bf2249a4df2250138fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 40V, Positive-QTOF	splash10-0a4l-9000000000-c5fd8436941f43f19c1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 10V, Negative-QTOF	splash10-004i-0090000000-4111e6bd8bbc57d0b754	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 20V, Negative-QTOF	splash10-004i-0090000000-5092cd32eee9e4cc874f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Eicosyne 40V, Negative-QTOF	splash10-00or-2590000000-94b78f58b39546480bf1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020988

KNApSAcK ID

Not Available

Chemspider ID

477822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Eicosyne (HMDB0041106)

MOL for HMDB0041106 (3-Eicosyne)

3D MOL for HMDB0041106 (3-Eicosyne)

3D SDF for HMDB0041106 (3-Eicosyne)

3D-SDF for HMDB0041106 (3-Eicosyne)

PDB for HMDB0041106 (3-Eicosyne)

3D PDB for HMDB0041106 (3-Eicosyne)

SMILES for HMDB0041106 (3-Eicosyne)

INCHI for HMDB0041106 (3-Eicosyne)

Structure for HMDB0041106 (3-Eicosyne)

3D Structure for HMDB0041106 (3-Eicosyne)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra