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Showing metabocard for 1-docosene (HMDB0062602)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:29 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062602
Secondary Accession Numbers
  • HMDB62602
Metabolite Identification
Common Name1-docosene
Description1-docosene 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-docosene is considered to be a hydrocarbon lipid molecule. 1-docosene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866335
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062602 (1-docosene)


  Mrv1533004251503032D          

 22 21  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062602 (1-docosene)

HMDB0062602
     RDKit          3D
1-docosene
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.0636   -0.6460    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9113   -0.9763    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011   -0.6671    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174    0.0481    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.3953    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    1.1001    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    1.4943    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.3043    2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.6889    3.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    1.4207    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.6140    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.6922    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.6809    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.0767    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.1631    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.1249   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.1843   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.6228   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    0.6202   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.5544   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.7266   -4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.3603   -5.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9893   -0.9200   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2935   -0.1149   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6997   -1.5112    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264   -1.5702    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.0109    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930    0.9924    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -0.6151    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.0639    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.5085    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.5077    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.0249    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.0481    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    2.1691    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.3164    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.3695    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    1.3855    3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.2550    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7455    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.3770    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.4052    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.2348    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -1.2378    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -1.3343    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.4794    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -1.7775    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.1170    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.1975    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    0.5094    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.1872    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    1.2439   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.3422   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -1.2863   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.1011   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    1.7051   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4484   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    1.4083   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.1115   -4.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -0.9025   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.2044   -5.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -2.5042   -5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.2262   -3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.4480   -6.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -2.0215   -5.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.2998   -5.6766 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
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END
Download

3D SDF for HMDB0062602 (1-docosene)


  Mrv1533004251503032D          

 22 21  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062602

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3

> <INCHI_KEY>
SPURMHFLEKVAAS-UHFFFAOYSA-N

> <FORMULA>
C22H44

> <MOLECULAR_WEIGHT>
308.594

> <EXACT_MASS>
308.344301417

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41716828143012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docos-1-ene

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
9.940248546333333

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
103.0683

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-docosene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062602 (1-docosene)

HMDB0062602
     RDKit          3D
1-docosene
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.0636   -0.6460    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9113   -0.9763    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011   -0.6671    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174    0.0481    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.3953    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    1.1001    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    1.4943    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.3043    2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.6889    3.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    1.4207    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.6140    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.6922    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.6809    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.0767    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.1631    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.1249   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.1843   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.6228   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    0.6202   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -0.5544   -4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.7266   -4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.3603   -5.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9893   -0.9200   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2935   -0.1149   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6997   -1.5112    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264   -1.5702    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.0109    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930    0.9924    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -0.6151    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.0639    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.5085    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.5077    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.0249    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.0481    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    2.1691    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.3164    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.3695    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    1.3855    3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.2550    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7455    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.3770    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.4052    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.2348    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -1.2378    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -1.3343    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.4794    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -1.7775    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.1170    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.1975    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    0.5094    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.1872    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    1.2439   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.3422   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -1.2863   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.1011   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    1.7051   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4484   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    1.4083   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.1115   -4.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -0.9025   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.2044   -5.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -2.5042   -5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.2262   -3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.4480   -6.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -2.0215   -5.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.2998   -5.6766 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
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END
Download

PDB for HMDB0062602 (1-docosene)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+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   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
Download

3D PDB for HMDB0062602 (1-docosene)

COMPND    HMDB0062602
HETATM    1  C1  UNL     1      -9.064  -0.646   0.300  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.911  -0.976   1.567  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.701  -0.667   2.373  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.717   0.048   1.462  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.447   0.395   2.230  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.517   1.100   1.276  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.218   1.494   1.922  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.453   0.304   2.445  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.156   0.689   3.101  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.243   1.421   2.168  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.099   0.614   0.959  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.764  -0.692   1.214  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.034  -0.681   1.947  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.196   0.077   1.499  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.831  -0.163   0.187  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.046   0.125  -1.023  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.778  -0.184  -2.349  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.989   0.623  -2.429  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.865   0.620  -3.597  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.558  -0.554  -4.102  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.764  -1.727  -4.600  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.837  -1.360  -5.750  1.00  0.00           C  
HETATM   23  H1  UNL     1      -9.989  -0.920  -0.199  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.293  -0.115  -0.224  1.00  0.00           H  
HETATM   25  H3  UNL     1      -9.700  -1.511   2.097  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.226  -1.570   2.753  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.935   0.011   3.224  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.193   0.992   1.154  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.521  -0.615   0.620  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.779   1.064   3.050  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.054  -0.508   2.689  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.325   0.508   0.360  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.028   2.025   0.948  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.624   2.048   1.166  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.391   2.169   2.770  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.089  -0.316   3.130  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.229  -0.369   1.599  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.327   1.385   3.965  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.700  -0.255   3.502  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.697   1.746   2.696  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.740   2.377   1.859  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.857   0.405   0.404  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.672   1.235   0.201  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.020  -1.238   1.924  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.685  -1.334   0.317  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.796  -0.479   3.053  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.372  -1.778   2.018  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.024  -0.117   2.273  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.074   1.198   1.605  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.757   0.509   0.174  1.00  0.00           H  
HETATM   51  H29 UNL     1       4.288  -1.187   0.122  1.00  0.00           H  
HETATM   52  H30 UNL     1       2.824   1.244  -1.035  1.00  0.00           H  
HETATM   53  H31 UNL     1       2.070  -0.342  -1.078  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.877  -1.286  -2.312  1.00  0.00           H  
HETATM   55  H33 UNL     1       3.020   0.101  -3.131  1.00  0.00           H  
HETATM   56  H34 UNL     1       4.678   1.705  -2.259  1.00  0.00           H  
HETATM   57  H35 UNL     1       5.642   0.448  -1.499  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.684   1.408  -3.404  1.00  0.00           H  
HETATM   59  H37 UNL     1       5.350   1.111  -4.500  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.409  -0.903  -3.445  1.00  0.00           H  
HETATM   61  H39 UNL     1       7.139  -0.204  -5.025  1.00  0.00           H  
HETATM   62  H40 UNL     1       6.518  -2.504  -5.006  1.00  0.00           H  
HETATM   63  H41 UNL     1       5.154  -2.226  -3.839  1.00  0.00           H  
HETATM   64  H42 UNL     1       5.435  -1.448  -6.684  1.00  0.00           H  
HETATM   65  H43 UNL     1       3.949  -2.021  -5.780  1.00  0.00           H  
HETATM   66  H44 UNL     1       4.534  -0.300  -5.677  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   64   65   66
END
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SMILES for HMDB0062602 (1-docosene)

CCCCCCCCCCCCCCCCCCCCC=C
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INCHI for HMDB0062602 (1-docosene)

InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H44
Average Molecular Weight308.594
Monoisotopic Molecular Weight308.344301417
IUPAC Namedocos-1-ene
Traditional Name1-docosene
CAS Registry Number1599-67-3
SMILES
CCCCCCCCCCCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3
InChI KeySPURMHFLEKVAAS-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.4e-05 g/lALOGPS
LogP10.08ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.08ALOGPS
logP9.94ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity103.07 m³·mol⁻¹ChemAxon
Polarizability45.42 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
DarkChem[M+H]+184.90731661259
DarkChem[M-H]-185.45131661259
DeepCCS[M+H]+184.05230932474
DeepCCS[M-H]-180.18130932474
DeepCCS[M-2H]-216.9530932474
DeepCCS[M+Na]+192.91130932474
AllCCS[M+H]+197.232859911
AllCCS[M+H-H2O]+194.532859911
AllCCS[M+NH4]+199.732859911
AllCCS[M+Na]+200.432859911
AllCCS[M-H]-189.232859911
AllCCS[M+Na-2H]-191.332859911
AllCCS[M+HCOO]-193.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-docoseneCCCCCCCCCCCCCCCCCCCCC=C2244.3Standard polar33892256
1-docoseneCCCCCCCCCCCCCCCCCCCCC=C2210.7Standard non polar33892256
1-docoseneCCCCCCCCCCCCCCCCCCCCC=C2191.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-docosene CI-B (Non-derivatized)splash10-0a4i-0219000000-faf1f519a2a21d9043832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-docosene CI-B (Non-derivatized)splash10-0a4i-0219000000-faf1f519a2a21d9043832018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-docosene GC-MS (Non-derivatized) - 70eV, Positivesplash10-059f-9630000000-e752679eb42fcae2f9162017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-docosene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-docosene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 10V, Positive-QTOFsplash10-0a4i-0019000000-6092d1437e76f6638c7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 20V, Positive-QTOFsplash10-0a4i-4896000000-59549fd0f5857a5861eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 40V, Positive-QTOFsplash10-052f-6790000000-af1aba579daf1ba45bf22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 10V, Negative-QTOFsplash10-0a4i-0009000000-2280fa6269e59b99eb4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 20V, Negative-QTOFsplash10-0a4i-0009000000-7559a493430e6381df082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 40V, Negative-QTOFsplash10-052o-7692000000-8dde9ed502e90c79cfbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 10V, Positive-QTOFsplash10-0a4i-4009000000-58f5534331d897ecde7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 20V, Positive-QTOFsplash10-0a4i-9103000000-73fe78cf3dd4cb0a9c0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 40V, Positive-QTOFsplash10-0a4l-9000000000-f2721aa5dc720c4568042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 10V, Negative-QTOFsplash10-0a4i-0009000000-39fa867921ed70020c222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 20V, Negative-QTOFsplash10-0a4i-0009000000-39fa867921ed70020c222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-docosene 40V, Negative-QTOFsplash10-0a4i-0393000000-c43fddf71165ed3e8c222021-09-22Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74138
PDB IDNot Available
ChEBI ID84220
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