Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:48:28 UTC

Update Date

2021-09-23 16:48:28 UTC

HMDB ID

HMDB0302312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Heptadecene

Description

1-heptadecene is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-heptadecene is considered to be a hydrocarbon lipid molecule. 1-heptadecene can be found in burdock and safflower, which makes 1-heptadecene a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302312
     RDKit          3D
1-Heptadecene
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.2502   -0.9101   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -1.1492   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0198   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0632   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.2109   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    1.2683   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.9191    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.3809    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.3298    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.7545    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.8284    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.4150    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.3543   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.7420    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    0.8553   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.4149   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -0.1731   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -1.0117   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -0.6231   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.4338    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.7089   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -1.9681   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -0.2818    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.0299   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.4641   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.7469   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.4029   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    2.2634   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.8299    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.7583    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.5960    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.2275    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.1681   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.2969    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    1.7871    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6048    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.6916    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0537   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.3090    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.6621    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -1.3501   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2023   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.5913    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.7165    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.6430    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    1.1990   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -1.2128   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.6414    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.1240   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    0.2921    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9642    0.5549   -1.5066 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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END


  Mrv0541 02241221522D          

 17 16  0  0  0  0            999 V2000
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
M  END
> <DATABASE_ID>
HMDB0302312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3

> <INCHI_KEY>
ADOBXTDBFNCOBN-UHFFFAOYSA-N

> <FORMULA>
C17H34

> <MOLECULAR_WEIGHT>
238.4519

> <EXACT_MASS>
238.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70273511365847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadec-1-ene

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
7.717405221333333

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptadecene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302312
     RDKit          3D
1-Heptadecene
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.2502   -0.9101   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -1.1492   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0198   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0632   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.2109   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    1.2683   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.9191    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.3809    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.3298    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.7545    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.8284    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.4150    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.3543   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.7420    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    0.8553   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.4149   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -0.1731   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -1.0117   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -0.6231   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.4338    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.7089   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -1.9681   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -0.2818    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.0299   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.4641   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.7469   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.4029   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    2.2634   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.8299    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.7583    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.5960    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.2275    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.1681   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.2969    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    1.7871    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6048    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.6916    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0537   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.3090    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.6621    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -1.3501   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2023   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.5913    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.7165    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.6430    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    1.1990   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -1.2128   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.6414    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.1240   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    0.2921    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9642    0.5549   -1.5066 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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    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                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0302312
HETATM    1  C1  UNL     1       8.250  -0.910  -1.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.142  -1.149  -0.425  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.833  -1.020  -1.109  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.045   0.063  -0.345  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.721   0.211  -1.017  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.904   1.268  -0.335  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.663   0.919   1.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.950  -0.381   1.232  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.626  -0.330   0.520  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.218   0.754   1.112  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.568   0.828   0.426  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.372  -0.415   0.525  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.715  -0.354  -0.156  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.524   0.742   0.471  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.902   0.855  -0.156  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.691  -0.415  -0.005  1.00  0.00           C  
HETATM   17  C17 UNL     1      -8.044  -0.173  -0.671  1.00  0.00           C  
HETATM   18  H1  UNL     1       9.215  -1.012  -0.582  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.219  -0.623  -2.153  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.169  -1.434   0.609  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.954  -0.709  -2.167  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.287  -1.968  -1.022  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.976  -0.282   0.703  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.574   1.030  -0.390  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.866   0.464  -2.111  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.147  -0.747  -1.038  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.970   1.403  -0.920  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.445   2.263  -0.339  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.640   0.830   1.632  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.086   1.758   1.571  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.812  -0.596   2.320  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.548  -1.228   0.825  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.756  -0.168  -0.569  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.096  -1.297   0.722  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.217   1.787   0.961  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.282   0.605   2.188  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.133   1.692   0.847  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.374   1.054  -0.643  1.00  0.00           H  
HETATM   39  H22 UNL     1      -1.817  -1.309   0.119  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.554  -0.662   1.595  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.201  -1.350  -0.034  1.00  0.00           H  
HETATM   42  H25 UNL     1      -3.625  -0.202  -1.251  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.584   0.591   1.554  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.022   1.716   0.195  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.443   1.643   0.421  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.811   1.199  -1.186  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.165  -1.213  -0.565  1.00  0.00           H  
HETATM   48  H31 UNL     1      -6.827  -0.641   1.058  1.00  0.00           H  
HETATM   49  H32 UNL     1      -8.529  -1.124  -0.970  1.00  0.00           H  
HETATM   50  H33 UNL     1      -8.746   0.292   0.074  1.00  0.00           H  
HETATM   51  H34 UNL     1      -7.964   0.555  -1.507  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   49   50   51
END

HMDB0302312
     RDKit          3D
1-Heptadecene
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.2502   -0.9101   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -1.1492   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0198   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0632   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.2109   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    1.2683   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.9191    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.3809    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.3298    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.7545    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.8284    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.4150    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.3543   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.7420    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    0.8553   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.4149   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -0.1731   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -1.0117   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -0.6231   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.4338    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.7089   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -1.9681   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -0.2818    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.0299   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.4641   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.7469   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.4029   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    2.2634   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.8299    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.7583    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.5960    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.2275    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.1681   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.2969    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    1.7871    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6048    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.6916    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    1.0537   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.3090    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.6621    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -1.3501   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.2023   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.5913    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    1.7165    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.6430    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    1.1990   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -1.2128   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.6414    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.1240   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    0.2921    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9642    0.5549   -1.5066 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
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptadecene	ChEBI

Chemical Formula

C₁₇H₃₄

Average Molecular Weight

238.4519

Monoisotopic Molecular Weight

238.266051088

IUPAC Name

heptadec-1-ene

Traditional Name

1-heptadecene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3

InChI Key

ADOBXTDBFNCOBN-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

alkene (CHEBI:64502 )
Hydrocarbons (LMFA11000318 )

Ontology

Not Available

Safflower (FooDB: FOOD00042)

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.57	ALOGPS
logP	7.72	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	80.06 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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
AllCCS	[M+H]+	172.882	32859911
AllCCS	[M+H-H2O]+	169.603	32859911
AllCCS	[M+Na]+	176.803	32859911
AllCCS	[M+NH4]+	175.927	32859911
AllCCS	[M-H]-	171.413	32859911
AllCCS	[M+Na-2H]-	172.943	32859911
AllCCS	[M+HCOO]-	174.762	32859911
DeepCCS	[M+H]+	167.217	30932474
DeepCCS	[M-H]-	163.6	30932474
DeepCCS	[M-2H]-	200.83	30932474
DeepCCS	[M+Na]+	176.492	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-ab6420ea4247d6fc924e	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 10V, Positive-QTOF	splash10-000i-0090000000-2869860d3584f6025048	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 20V, Positive-QTOF	splash10-000i-5890000000-0fd8f08a6e41fd5e5caa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 40V, Positive-QTOF	splash10-05mo-9510000000-da362091a7028bc56ed2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 10V, Negative-QTOF	splash10-000i-0090000000-417d49871b5a5f0dcf52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 20V, Negative-QTOF	splash10-000i-0090000000-ee61a53480c36637ecb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 40V, Negative-QTOF	splash10-0079-6950000000-4df0f02679b98c33288e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 10V, Positive-QTOF	splash10-000i-6190000000-16f5cfb521b510fcb953	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 20V, Positive-QTOF	splash10-0a4i-9100000000-cdbea6a96eea84dd7302	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 40V, Positive-QTOF	splash10-0a4l-9000000000-dbd2a3ca30dea6580e09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 10V, Negative-QTOF	splash10-000i-0090000000-958ed5ce972fbcf2c4b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 20V, Negative-QTOF	splash10-000i-0090000000-958ed5ce972fbcf2c4b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptadecene 40V, Negative-QTOF	splash10-002r-2950000000-6e9390a51c72fe7b118d	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

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

FDB004105

KNApSAcK ID

C00032592

Chemspider ID

21723

KEGG Compound ID

Not Available

BioCyc ID

CPD-14223

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

64502

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1154331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Heptadecene (HMDB0302312)

MOL for HMDB0302312 (1-Heptadecene)

3D MOL for HMDB0302312 (1-Heptadecene)

3D SDF for HMDB0302312 (1-Heptadecene)

3D-SDF for HMDB0302312 (1-Heptadecene)

PDB for HMDB0302312 (1-Heptadecene)

3D PDB for HMDB0302312 (1-Heptadecene)

SMILES for HMDB0302312 (1-Heptadecene)

INCHI for HMDB0302312 (1-Heptadecene)

Structure for HMDB0302312 (1-Heptadecene)

3D Structure for HMDB0302312 (1-Heptadecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra