NP-MRD: Showing NP-Card for 7-Tetradecenoic acid (NP0023409)

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Record Information

Version

2.0

Created at

2021-01-06 08:29:30 UTC

Updated at

2021-07-15 17:41:40 UTC

NP-MRD ID

NP0023409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Tetradecenoic acid

Provided By

NPAtlas

Description

7Z-tetradecenoic acid, also known as (7Z)-tetradec-7-enate or tetradec-7C-ensaeure, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 7-Tetradecenoic acid is found in Pyrococcus furiosus. Based on a literature review a small amount of articles have been published on 7Z-tetradecenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

 42 41  0  0  0  0            999 V2000
   -6.3861    0.0927   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -0.1440   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7134   -0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9610   -1.0158    0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3908    0.1414    0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2110   -0.3923    1.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5792    0.6736    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9901    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.3418    1.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1712    1.2899    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0967    0.5744   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2524   -0.0544    0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2111   -0.7725   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8387    0.1320   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.3515   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.3948   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.5777   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.6350   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.9127   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.8028    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -0.8691    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6930   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.0941   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.8519    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.4216   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.8627    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.7165    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.1147    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.9827    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.2254    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8184    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.5612    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0369    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.1569    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.6873   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1968   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3251   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.8285    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7376    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.6647   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.2189   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2725   -3.2506 H   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  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.3861    0.0927   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -0.1440   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7134   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.0158    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.1414    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -0.3923    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.6736    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9901    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.3418    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.2899    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.5744   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.0544    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7725   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.1320   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.3515   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.3948   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.5777   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.6350   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.9127   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.8028    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -0.8691    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6930   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.0941   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.8519    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.4216   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.8627    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.7165    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.1147    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.9827    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.2254    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8184    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.5612    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0369    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.1569    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.6873   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1968   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3251   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.8285    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7376    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.6647   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.2189   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2725   -3.2506 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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END


  Mrv1652306242105413D          

 42 41  0  0  0  0            999 V2000
   -6.3861    0.0927   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -0.1440   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7134   -0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9610   -1.0158    0.0925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3908    0.1414    0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2110   -0.3923    1.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5792    0.6736    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9901    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.3418    1.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1712    1.2899    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0967    0.5744   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2524   -0.0544    0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2111   -0.7725   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8387    0.1320   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.3515   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.3948   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.5777   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.6350   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.9127   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.8028    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -0.8691    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6930   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.0941   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.8519    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.4216   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.8627    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.7165    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.1147    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.9827    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.2254    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8184    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.5612    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0369    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.1569    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.6873   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1968   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3251   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.8285    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7376    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.6647   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.2189   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2725   -3.2506 H   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  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-

> <INCHI_KEY>
ZVXDGKJSUPWREP-FPLPWBNLSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.475794188625002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7Z)-tetradec-7-enoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.005523791

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823668538633

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.99819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-tetradec-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.3861    0.0927   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -0.1440   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7134   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.0158    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.1414    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -0.3923    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.6736    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9901    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.3418    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.2899    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.5744   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.0544    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7725   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.1320   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.3515   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.3948   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.5777   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.6350   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.9127   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.8028    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -0.8691    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6930   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.0941   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.8519    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.4216   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.8627    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.7165    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.1147    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.9827    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.2254    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8184    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.5612    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0369    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.1569    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.6873   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1968   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3251   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.8285    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7376    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.6647   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.2189   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2725   -3.2506 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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.386   0.093  -1.136  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.313  -0.144  -0.064  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.122  -0.713  -0.779  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.961  -1.016   0.093  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.391   0.141   0.831  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.211  -0.392   1.662  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.579   0.674   2.429  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.689   0.990   2.265  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.599   0.342   1.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.171   1.290   0.300  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.097   0.574  -0.656  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.252  -0.054   0.053  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.211  -0.773  -0.843  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.839   0.132  -1.816  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.612   1.351  -1.801  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.701  -0.395  -2.765  0.00  0.00           O+0
HETATM   17  H   UNK     0      -7.282   0.578  -0.714  0.00  0.00           H+0
HETATM   18  H   UNK     0      -5.930   0.635  -1.976  0.00  0.00           H+0
HETATM   19  H   UNK     0      -6.682  -0.913  -1.536  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.145   0.803   0.437  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.759  -0.869   0.644  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.462  -1.693  -1.225  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.831  -0.094  -1.649  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.191  -1.852   0.795  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.150  -1.422  -0.571  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.912   0.863   0.114  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.091   0.717   1.432  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.664  -1.115   2.408  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.609  -0.983   0.995  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.205   1.225   3.172  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.059   1.818   2.905  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.288  -0.561   0.836  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.503   0.037   1.954  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.673   2.157   0.754  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.324   1.687  -0.295  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.500  -0.197  -1.206  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.390   1.325  -1.412  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.860  -0.829   0.770  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.769   0.738   0.637  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.746  -1.665  -1.330  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.059  -1.219  -0.242  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.533  -1.272  -3.251  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   11   13   38   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   42                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

RDKit          3D

42 41  0  0  0  0  0  0  0  0999 V2000
   -6.3861    0.0927   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -0.1440   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7134   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.0158    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.1414    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -0.3923    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    0.6736    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9901    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.3418    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.2899    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.5744   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.0544    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7725   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.1320   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.3515   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.3948   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.5777   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.6350   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.9127   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.8028    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589   -0.8691    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6930   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.0941   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.8519    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.4216   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.8627    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.7165    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.1147    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.9827    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.2254    3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8184    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.5612    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.0369    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.1569    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.6873   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1968   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3251   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.8285    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.7376    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.6647   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.2189   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2725   -3.2506 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  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7Z)-Tetradec-7-enic acid	ChEBI
(cis-Delta(7))-Tetradecenoic acid	ChEBI
(Z)-7-Tetradecenoic acid	ChEBI
(Z)-Tetradec-7-enoic acid	ChEBI
Acide cis-7-tetradecenoique	ChEBI
Acido cis-7-tetradecenoico	ChEBI
Tetradec-7C-enoic acid	ChEBI
Tetradec-7C-ensaeure	ChEBI
Tetradecen-(7C)-saeure	ChEBI
Tetradecensaeure(cis-Delta(7))	ChEBI
(7Z)-Tetradec-7-enate	Generator
(cis-delta(7))-Tetradecenoate	Generator
(cis-Δ(7))-tetradecenoate	Generator
(cis-Δ(7))-tetradecenoic acid	Generator
(Z)-7-Tetradecenoate	Generator
(Z)-Tetradec-7-enoate	Generator
Tetradec-7C-enoate	Generator
Tetradecensaeure(cis-δ(7))	Generator
7Z-Tetradecenoate	Generator
7Z-Tetradecenoic acid	ChEBI
cis-Tetradec-7-enoate	Generator, HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Mass

226.3600 Da

Monoisotopic Mass

226.19328 Da

IUPAC Name

(7Z)-tetradec-7-enoic acid

Traditional Name

(Z)-tetradec-7-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-

InChI Key

ZVXDGKJSUPWREP-FPLPWBNLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pyrococcus furiosus	NPAtlas	9098079

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	69 m³·mol⁻¹	ChemAxon
Polarizability	28.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010688

HMDB ID

HMDB0062243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB097397

KNApSAcK ID

Not Available

Chemspider ID

4471826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312401

PDB ID

Not Available

ChEBI ID

53206

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7-Tetradecenoic acid (NP0023409)

MOL for NP0023409 (7-Tetradecenoic acid)

3D MOL for NP0023409 (7-Tetradecenoic acid)

3D SDF for NP0023409 (7-Tetradecenoic acid)

3D-SDF for NP0023409 (7-Tetradecenoic acid)

PDB for NP0023409 (7-Tetradecenoic acid)

3D PDB for NP0023409 (7-Tetradecenoic acid)

SMILES for NP0023409 (7-Tetradecenoic acid)

INCHI for NP0023409 (7-Tetradecenoic acid)

Structure for NP0023409 (7-Tetradecenoic acid)

3D Structure for NP0023409 (7-Tetradecenoic acid)