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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:05 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040527

Secondary Accession Numbers

HMDB40527

Metabolite Identification

Common Name

1-Hexacosene

Description

1-Hexacosene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-hexacosene is considered to be a hydrocarbon. 1-Hexacosene has been detected, but not quantified in, green vegetables. This could make 1-hexacosene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hexacosene.

Structure

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


  Mrv1652309272007422D          

 26 25  0  0  0  0            999 V2000
10002.959510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.674510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.388010003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.103510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.818910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.532410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.247910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.963510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.676910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.392310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.105810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.821310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.536810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.250310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.244810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.527810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.813210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.098510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.383810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.669210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.954210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.239610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.524910003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.810210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.095410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.380610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0040527
     RDKit          3D
1-Hexacosene
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1532   -1.3649    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298   -0.3704   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4298    0.8976    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1640    1.2296   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2161    0.0718   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    0.2749   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    1.5128   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7434   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.6376   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.3326    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.7865    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.5031   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6890    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.0348   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.1549   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2678   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.8843   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.9733    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -0.9371    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.2246    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0433    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.6260    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -0.6970   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    0.6437   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    0.4198   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    1.7165   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8398   -1.2931    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5868   -2.3083    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3714   -0.5208   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2342    0.8623    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2020    1.6988    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    2.1947   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.2135   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -0.1553    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6859   -0.8224   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.6498   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934    0.3867   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    1.5878    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    2.3815   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    2.7458   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    1.7720   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -0.2719   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.0496   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.0208    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.2230    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -1.1059    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.6970   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.2446   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.3934   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4313    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.5746    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.1055   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.1387   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6126   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2616    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -1.5467   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.8271    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3884   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.9248   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -2.7258    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -2.7028    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.4700    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.6736    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.7669    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.0484    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    1.0608    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.5623    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.0712   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.6075   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -1.3364    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144   -1.1747   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    1.1690    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.2941   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059   -0.1780   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028   -0.1487    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    2.6040   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7727    1.6816   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    1.8585    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
M  END


  Mrv1652309272007422D          

 26 25  0  0  0  0            999 V2000
10002.959510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.674510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.388010003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.103510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.818910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.532410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.247910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.963510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.676910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.392310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.105810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.821310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.536810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.250310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.244810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.527810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.813210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.098510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.383810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.669210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.954210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.239610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.524910003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.810210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.095410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.380610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

> <INCHI_KEY>
OMXANELYEWRDAW-UHFFFAOYSA-N

> <FORMULA>
C26H52

> <MOLECULAR_WEIGHT>
364.6911

> <EXACT_MASS>
364.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82165055049785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacos-1-ene

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
11.718523206333336

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
121.47229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacos-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040527
     RDKit          3D
1-Hexacosene
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1532   -1.3649    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298   -0.3704   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4298    0.8976    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1640    1.2296   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2161    0.0718   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    0.2749   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    1.5128   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7434   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.6376   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.3326    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.7865    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.5031   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6890    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.0348   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.1549   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2678   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.8843   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.9733    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -0.9371    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.2246    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0433    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.6260    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -0.6970   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    0.6437   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    0.4198   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    1.7165   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8398   -1.2931    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5868   -2.3083    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3714   -0.5208   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2342    0.8623    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2020    1.6988    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    2.1947   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.2135   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -0.1553    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6859   -0.8224   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.6498   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934    0.3867   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    1.5878    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    2.3815   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    2.7458   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    1.7720   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -0.2719   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.0496   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.0208    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.2230    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -1.1059    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.6970   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.2446   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.3934   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4313    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.5746    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.1055   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.1387   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6126   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2616    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -1.5467   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.8271    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3884   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.9248   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -2.7258    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -2.7028    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.4700    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.6736    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.7669    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.0484    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    1.0608    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.5623    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.0712   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.6075   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -1.3364    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144   -1.1747   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    1.1690    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.2941   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059   -0.1780   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028   -0.1487    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    2.6040   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7727    1.6816   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    1.8585    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  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
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
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 10 45  1  0
 11 46  1  0
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 12 48  1  0
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 14 53  1  0
 15 54  1  0
 15 55  1  0
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 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8672.1918672.518   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.5268673.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8674.8588672.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8676.1938673.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8677.5298672.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8678.8608673.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8680.1968672.518   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8681.5328673.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8682.8648672.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8684.1998673.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8685.5318672.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8686.8668673.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8688.2028672.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8689.5348673.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.8578673.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.5198672.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.1858673.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.8518672.518   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.5168673.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.1828672.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.8488673.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.5148672.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.1808673.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8658.8468672.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8657.5118673.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8656.1778672.518   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
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                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0040527
HETATM    1  C1  UNL     1     -11.153  -1.365   0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.030  -0.370  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.430   0.898   0.264  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.164   1.230  -0.516  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.216   0.072  -0.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.898   0.275  -1.006  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.188   1.513  -0.537  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.892   1.743  -1.226  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.876   0.638  -1.080  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.501   0.333   0.319  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.520  -0.786   0.388  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.235  -0.503  -0.337  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.577   0.689   0.232  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.715   1.035  -0.383  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.856   0.155  -0.142  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.873  -1.268  -0.476  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.248  -1.884  -0.273  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.817  -1.973   1.038  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.135  -0.937   1.979  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.978   0.225   1.729  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.401   0.043   1.316  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.690  -0.626   0.038  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.193  -0.697  -0.200  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.843   0.644  -0.254  1.00  0.00           C  
HETATM   25  C25 UNL     1      10.333   0.420  -0.501  1.00  0.00           C  
HETATM   26  C26 UNL     1      11.082   1.716  -0.570  1.00  0.00           C  
HETATM   27  H1  UNL     1     -10.840  -1.293   1.695  1.00  0.00           H  
HETATM   28  H2  UNL     1     -11.587  -2.308   0.356  1.00  0.00           H  
HETATM   29  H3  UNL     1     -11.371  -0.521  -1.224  1.00  0.00           H  
HETATM   30  H4  UNL     1     -10.234   0.862   1.351  1.00  0.00           H  
HETATM   31  H5  UNL     1     -11.202   1.699   0.111  1.00  0.00           H  
HETATM   32  H6  UNL     1      -8.799   2.195  -0.151  1.00  0.00           H  
HETATM   33  H7  UNL     1      -9.413   1.213  -1.597  1.00  0.00           H  
HETATM   34  H8  UNL     1      -8.051  -0.155   0.769  1.00  0.00           H  
HETATM   35  H9  UNL     1      -8.686  -0.822  -0.752  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.307  -0.650  -0.885  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.093   0.387  -2.095  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.134   1.588   0.569  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.850   2.382  -0.839  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.477   2.746  -1.007  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.122   1.772  -2.333  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.150  -0.272  -1.640  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.957   1.050  -1.600  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.384  -0.021   0.931  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.098   1.223   0.850  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.326  -1.106   1.456  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.983  -1.697  -0.097  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.545  -0.245  -1.399  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.635  -1.393  -0.456  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.350   0.431   1.325  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.281   1.575   0.248  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.973   2.105  -0.034  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.590   1.139  -1.519  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.751   0.613  -0.720  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.238   0.262   0.923  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.512  -1.547  -1.471  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.210  -1.827   0.315  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.875  -1.388  -1.064  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.114  -2.925  -0.744  1.00  0.00           H  
HETATM   60  H34 UNL     1       3.084  -2.726   1.604  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.701  -2.703   0.996  1.00  0.00           H  
HETATM   62  H36 UNL     1       4.746  -1.470   2.866  1.00  0.00           H  
HETATM   63  H37 UNL     1       3.239  -0.674   2.620  1.00  0.00           H  
HETATM   64  H38 UNL     1       5.082   0.767   2.740  1.00  0.00           H  
HETATM   65  H39 UNL     1       4.479   1.048   1.141  1.00  0.00           H  
HETATM   66  H40 UNL     1       6.871   1.061   1.346  1.00  0.00           H  
HETATM   67  H41 UNL     1       6.940  -0.562   2.119  1.00  0.00           H  
HETATM   68  H42 UNL     1       6.326   0.071  -0.780  1.00  0.00           H  
HETATM   69  H43 UNL     1       6.304  -1.607  -0.158  1.00  0.00           H  
HETATM   70  H44 UNL     1       8.662  -1.336   0.547  1.00  0.00           H  
HETATM   71  H45 UNL     1       8.314  -1.175  -1.204  1.00  0.00           H  
HETATM   72  H46 UNL     1       8.788   1.169   0.731  1.00  0.00           H  
HETATM   73  H47 UNL     1       8.482   1.294  -1.049  1.00  0.00           H  
HETATM   74  H48 UNL     1      10.506  -0.178  -1.404  1.00  0.00           H  
HETATM   75  H49 UNL     1      10.703  -0.149   0.377  1.00  0.00           H  
HETATM   76  H50 UNL     1      10.415   2.604  -0.636  1.00  0.00           H  
HETATM   77  H51 UNL     1      11.773   1.682  -1.436  1.00  0.00           H  
HETATM   78  H52 UNL     1      11.716   1.858   0.335  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   76   77   78
END

HMDB0040527
     RDKit          3D
1-Hexacosene
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1532   -1.3649    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298   -0.3704   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4298    0.8976    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1640    1.2296   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2161    0.0718   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    0.2749   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    1.5128   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.7434   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.6376   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.3326    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.7865    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.5031   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6890    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.0348   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.1549   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2678   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.8843   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.9733    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -0.9371    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.2246    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0433    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.6260    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -0.6970   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    0.6437   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    0.4198   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    1.7165   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8398   -1.2931    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5868   -2.3083    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3714   -0.5208   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2342    0.8623    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2020    1.6988    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    2.1947   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.2135   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509   -0.1553    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6859   -0.8224   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.6498   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934    0.3867   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    1.5878    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    2.3815   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    2.7458   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    1.7720   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -0.2719   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.0496   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.0208    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.2230    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -1.1059    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.6970   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.2446   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.3934   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4313    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.5746    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.1055   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.1387   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6126   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2616    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -1.5467   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.8271    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.3884   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.9248   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -2.7258    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -2.7028    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -1.4700    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.6736    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.7669    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.0484    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    1.0608    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.5623    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.0712   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.6075   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -1.3364    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144   -1.1747   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    1.1690    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.2941   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059   -0.1780   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028   -0.1487    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    2.6040   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7727    1.6816   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    1.8585    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexacosene	HMDB
Hexacos-1-ene	PhytoBank

Chemical Formula

C₂₆H₅₂

Average Molecular Weight

364.6911

Monoisotopic Molecular Weight

364.406901664

IUPAC Name

hexacos-1-ene

Traditional Name

hexacos-1-ene

CAS Registry Number

18835-33-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

InChI Key

OMXANELYEWRDAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000320 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	405.64 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.2e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.546 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.5e-06 g/L	ALOGPS
logP	10.66	ALOGPS
logP	11.72	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	121.47 m³·mol⁻¹	ChemAxon
Polarizability	53.82 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]+	200.399	31661259
DarkChem	[M-H]-	201.714	31661259
DeepCCS	[M+H]+	196.685	30932474
DeepCCS	[M-H]-	194.134	30932474
DeepCCS	[M-2H]-	228.701	30932474
DeepCCS	[M+Na]+	204.991	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexacosene	CCCCCCCCCCCCCCCCCCCCCCCCC=C	2630.7	Standard polar	33892256
1-Hexacosene	CCCCCCCCCCCCCCCCCCCCCCCCC=C	2603.6	Standard non polar	33892256
1-Hexacosene	CCCCCCCCCCCCCCCCCCCCCCCCC=C	2588.4	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 - 1-Hexacosene GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-9652000000-12b07c54c75a5e905342	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexacosene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexacosene 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 - 1-Hexacosene 10V, Positive-QTOF	splash10-014i-0009000000-403b5017a6b894c5eba4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Positive-QTOF	splash10-014i-6968000000-c61ea3d57969668d6d89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Positive-QTOF	splash10-052f-9872000000-b3614be7d1042eaacbbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Negative-QTOF	splash10-03di-0009000000-8ccb67bcc43d56a22aa6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Negative-QTOF	splash10-03di-0009000000-7e2bce8cc8c243b585fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Negative-QTOF	splash10-01ow-4696000000-16bf8b70a2344ef9cb79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Positive-QTOF	splash10-014i-4009000000-c573fdaf60610f840c88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Positive-QTOF	splash10-066u-9013000000-3d03b4b7588d048ac8b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Positive-QTOF	splash10-0a4l-9000000000-081803ece7ff30004a54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 10V, Negative-QTOF	splash10-03di-0009000000-a8eb7ae9018820d2852c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 20V, Negative-QTOF	splash10-03di-0009000000-a8eb7ae9018820d2852c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexacosene 40V, Negative-QTOF	splash10-03di-1269000000-2a819aae0b829587ad08	2021-09-24	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

FDB020294

KNApSAcK ID

C00053308

Chemspider ID

27252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29303

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1585761

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 1-Hexacosene (HMDB0040527)

MOL for HMDB0040527 (1-Hexacosene)

3D MOL for HMDB0040527 (1-Hexacosene)

3D SDF for HMDB0040527 (1-Hexacosene)

3D-SDF for HMDB0040527 (1-Hexacosene)

PDB for HMDB0040527 (1-Hexacosene)

3D PDB for HMDB0040527 (1-Hexacosene)

SMILES for HMDB0040527 (1-Hexacosene)

INCHI for HMDB0040527 (1-Hexacosene)

Structure for HMDB0040527 (1-Hexacosene)

3D Structure for HMDB0040527 (1-Hexacosene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra