Hmdb loader

Showing metabocard for 7-heptadecene (HMDB0303904)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:31:40 UTC
Update Date2021-09-24 05:31:40 UTC
HMDB IDHMDB0303904
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-heptadecene
Description(7E)-heptadec-7-ene 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. Based on a literature review very few articles have been published on (7E)-heptadec-7-ene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303904 (7-heptadecene)


  Mrv1533007131514012D          

 19 18  0  0  0  0            999 V2000
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303904 (7-heptadecene)

HMDB0303904
     RDKit          3D
7-heptadecene
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.9215    1.1356    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7883   -0.0328   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.7347   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    0.2685   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -0.3906   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    0.5959   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.0187    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.4811    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.0543    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.2437    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.8452    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.8729    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.3494   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.6194   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    0.0276   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.1483   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    0.6361   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598    0.8771    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    2.0286   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786    1.4366    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933    0.2669   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6481   -0.7167   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222   -1.0560    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -1.6288   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.5965   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    1.1382    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.7726    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -1.2426   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.0282   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.4302    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.8925   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.3408    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7717    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.3957    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.9911   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -2.0158    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -2.7622    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -2.1563    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.0042    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.2959    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -1.1419   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    0.2272   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.4835   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.0945   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -0.3486    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -0.7267   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.9562    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906    1.5335   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -0.4265   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    1.1988   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.7957    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 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
Download

3D SDF for HMDB0303904 (7-heptadecene)


  Mrv1533007131514012D          

 19 18  0  0  0  0            999 V2000
   13.7151    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303904

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-17H2,1-2H3/b15-13+

> <INCHI_KEY>
YIGCKYYSOGYETL-FYWRMAATSA-N

> <FORMULA>
C17H34

> <MOLECULAR_WEIGHT>
238.459

> <EXACT_MASS>
238.266051095

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.493493553109076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-heptadec-7-ene

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
7.659471551

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.1358

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-heptadec-7-ene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303904 (7-heptadecene)

HMDB0303904
     RDKit          3D
7-heptadecene
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.9215    1.1356    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7883   -0.0328   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.7347   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    0.2685   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -0.3906   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    0.5959   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.0187    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.4811    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.0543    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.2437    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.8452    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.8729    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.3494   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.6194   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    0.0276   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.1483   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    0.6361   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598    0.8771    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    2.0286   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786    1.4366    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933    0.2669   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6481   -0.7167   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222   -1.0560    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -1.6288   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.5965   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    1.1382    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.7726    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -1.2426   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.0282   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.4302    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.8925   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.3408    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7717    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.3957    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.9911   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -2.0158    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -2.7622    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -2.1563    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.0042    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.2959    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -1.1419   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    0.2272   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.4835   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.0945   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -0.3486    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -0.7267   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.9562    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906    1.5335   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -0.4265   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    1.1988   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.7957    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 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
Download

PDB for HMDB0303904 (7-heptadecene)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      25.602   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      17.599   2.461   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      16.266   6.311   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   18                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   19                                                  
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
CONECT   18   13                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END
Download

3D PDB for HMDB0303904 (7-heptadecene)

COMPND    HMDB0303904
HETATM    1  C1  UNL     1      -7.921   1.136   0.393  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.788  -0.033  -0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.489  -0.735  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.363   0.268  -0.424  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.046  -0.391  -0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.912   0.596  -0.291  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.595  -0.019   0.012  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.828   0.481   0.980  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.487  -0.054   1.354  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.836  -1.244   0.490  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.166  -1.845   0.815  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.308  -0.873   0.645  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.432  -0.349  -0.747  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.588   0.619  -0.853  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.915   0.028  -0.509  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.951   1.148  -0.677  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.340   0.636  -0.346  1.00  0.00           C  
HETATM   18  H1  UNL     1      -7.460   0.877   1.364  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.378   2.029  -0.026  1.00  0.00           H  
HETATM   20  H3  UNL     1      -8.979   1.437   0.471  1.00  0.00           H  
HETATM   21  H4  UNL     1      -7.793   0.267  -1.614  1.00  0.00           H  
HETATM   22  H5  UNL     1      -8.648  -0.717  -0.364  1.00  0.00           H  
HETATM   23  H6  UNL     1      -6.522  -1.056   0.811  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.328  -1.629  -0.869  1.00  0.00           H  
HETATM   25  H8  UNL     1      -5.386   0.596  -1.473  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.530   1.138   0.222  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.005  -0.773   0.920  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.870  -1.243  -0.786  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.956   1.028  -1.312  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.091   1.430   0.416  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.231  -0.893  -0.552  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.222   1.341   1.511  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.221   0.772   1.273  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.496  -0.396   2.400  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.831  -0.991  -0.589  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.063  -2.016   0.687  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.285  -2.762   0.232  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.182  -2.156   1.894  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.104  -0.004   1.317  1.00  0.00           H  
HETATM   40  H23 UNL     1       4.267  -1.296   0.987  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.489  -1.142  -1.510  1.00  0.00           H  
HETATM   42  H25 UNL     1       2.503   0.227  -0.979  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.397   1.484  -0.151  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.631   1.095  -1.859  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.996  -0.349   0.511  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.172  -0.727  -1.287  1.00  0.00           H  
HETATM   47  H30 UNL     1       6.694   1.956   0.027  1.00  0.00           H  
HETATM   48  H31 UNL     1       6.891   1.534  -1.713  1.00  0.00           H  
HETATM   49  H32 UNL     1       8.432  -0.426  -0.606  1.00  0.00           H  
HETATM   50  H33 UNL     1       9.098   1.199  -0.910  1.00  0.00           H  
HETATM   51  H34 UNL     1       8.566   0.796   0.742  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    8   31
CONECT    8    9   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
Download

SMILES for HMDB0303904 (7-heptadecene)

[H]\C(CCCCCC)=C(\[H])CCCCCCCCC
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INCHI for HMDB0303904 (7-heptadecene)

InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-17H2,1-2H3/b15-13+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H34
Average Molecular Weight238.459
Monoisotopic Molecular Weight238.266051095
IUPAC Name(7E)-heptadec-7-ene
Traditional Name(7E)-heptadec-7-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(\[H])CCCCCCCCC
InChI Identifier
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-17H2,1-2H3/b15-13+
InChI KeyYIGCKYYSOGYETL-FYWRMAATSA-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 effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.32ALOGPS
logP7.66ChemAxon
logS-7.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity81.14 m³·mol⁻¹ChemAxon
Polarizability34.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+172.04732859911
AllCCS[M+H-H2O]+168.75532859911
AllCCS[M+Na]+175.98232859911
AllCCS[M+NH4]+175.10332859911
AllCCS[M-H]-172.34332859911
AllCCS[M+Na-2H]-173.96832859911
AllCCS[M+HCOO]-175.89232859911
DeepCCS[M+H]+170.08930932474
DeepCCS[M-H]-167.7330932474
DeepCCS[M-2H]-200.80430932474
DeepCCS[M+Na]+176.18130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 10V, Positive-QTOFsplash10-000i-0090000000-d549db2211943217e9cf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 20V, Positive-QTOFsplash10-000i-8890000000-69d4cd0f2e95c1aedfc22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 40V, Positive-QTOFsplash10-052f-9200000000-61014d892dee9deb8fc32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 10V, Negative-QTOFsplash10-000i-0090000000-e884f06da21ab66d94582019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 20V, Negative-QTOFsplash10-000i-0090000000-3e4c7dfc81b0ddee86042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 40V, Negative-QTOFsplash10-000i-6940000000-df4596d4489faa4804c32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 10V, Negative-QTOFsplash10-000i-0090000000-958ed5ce972fbcf2c4b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 20V, Negative-QTOFsplash10-000i-0090000000-77160ea63f8733051e822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 40V, Negative-QTOFsplash10-000i-3960000000-9cfd0bc08ed9bcf7bfa42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 10V, Positive-QTOFsplash10-000i-6390000000-de185281636da9d12ad82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 20V, Positive-QTOFsplash10-0a4i-9210000000-5148467062a69ab333022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-heptadecene 40V, Positive-QTOFsplash10-0a4i-9000000000-329752374def3e0ec4602021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029754
KNApSAcK IDNot Available
Chemspider ID4509194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available