Hmdb loader

Showing metabocard for 3E-tetradecenoic acid (HMDB0304752)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:09:26 UTC
Update Date2021-09-24 12:09:26 UTC
HMDB IDHMDB0304752
Secondary Accession NumbersNone
Metabolite Identification
Common Name3E-tetradecenoic acid
Description(3E)-tetradec-3-enoic acid 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. Based on a literature review very few articles have been published on (3E)-tetradec-3-enoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304752 (3E-tetradecenoic acid)


  Mrv1652304032007032D          

 18 17  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304752 (3E-tetradecenoic acid)

HMDB0304752
     RDKit          3D
3E-tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.8698   -1.2390   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -0.7727   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.4898   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    1.0811   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.5697    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.7312    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.5063    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.4852    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.0706    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -0.0953    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.3190    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -0.4608   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0356   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.8028   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.8211   -2.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.4021   -3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -0.7987   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -2.3382   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.9483   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -0.6271    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.5793   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3176   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.2821   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    0.3411   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.9711   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    2.3401    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    2.3526    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    1.4471    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.6852    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.3191    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.9504    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.0849    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.5451    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.9001    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8086    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.0813    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.6386    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.3078   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.4520    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    0.1030   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    1.0682   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -0.8292   -4.3503 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  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
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END
Download

3D SDF for HMDB0304752 (3E-tetradecenoic acid)


  Mrv1652304032007032D          

 18 17  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304752

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16)/b12-11+

> <INCHI_KEY>
KYQLBACAKNAOOC-VAWYXSNFSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.418805629337875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-tetradec-3-enoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.005523791

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.827479020877875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.9982

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-tetradec-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304752 (3E-tetradecenoic acid)

HMDB0304752
     RDKit          3D
3E-tetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.8698   -1.2390   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -0.7727   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.4898   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    1.0811   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.5697    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.7312    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.5063    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.4852    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.0706    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -0.0953    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.3190    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -0.4608   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0356   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.8028   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.8211   -2.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.4021   -3.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -0.7987   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -2.3382   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.9483   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -0.6271    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.5793   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3176   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.2821   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    0.3411   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.9711   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    2.3401    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    2.3526    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    1.4471    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.6852    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.3191    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.9504    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.0849    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.5451    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.9001    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8086    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.0813    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.6386    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.3078   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.4520    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    0.1030   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    1.0682   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -0.8292   -4.3503 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  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
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
M  END
Download

PDB for HMDB0304752 (3E-tetradecenoic acid)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.578   6.105   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.244   3.795   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      21.243   7.645   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      22.577   3.795   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END
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3D PDB for HMDB0304752 (3E-tetradecenoic acid)

COMPND    HMDB0304752
HETATM    1  C1  UNL     1      -4.870  -1.239  -1.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.568  -0.773  -0.463  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.097   0.490  -1.122  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.830   1.081  -0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.749   1.570   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.965   0.731   1.924  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.244  -0.506   2.194  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.228  -0.485   2.365  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.962  -0.071   1.148  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.477  -0.095   1.412  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.230   0.319   0.198  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.111  -0.461  -0.412  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.808   0.036  -1.609  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.558  -0.803  -2.812  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.830  -1.821  -2.803  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.182  -0.402  -3.990  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.743  -0.799  -0.640  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.959  -2.338  -1.106  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.773  -0.948  -2.208  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.812  -0.627   0.591  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.798  -1.579  -0.546  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.983   0.318  -2.238  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.900   1.282  -1.089  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.024   0.341  -0.888  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.521   1.971  -1.275  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.655   2.340   0.806  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.926   2.353   0.887  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.642   1.447   2.824  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.067   0.685   2.189  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.441  -1.319   1.430  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.684  -0.950   3.146  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.551   0.085   3.277  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.573  -1.545   2.589  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.726   0.900   0.708  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.831  -0.809   0.298  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.772  -1.081   1.777  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.672   0.639   2.222  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.048   1.308  -0.206  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.275  -1.452   0.016  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.913   0.103  -1.419  1.00  0.00           H  
HETATM   41  H25 UNL     1       4.478   1.068  -1.822  1.00  0.00           H  
HETATM   42  H26 UNL     1       6.025  -0.829  -4.350  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   15   16
CONECT   16   42
END
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SMILES for HMDB0304752 (3E-tetradecenoic acid)

[H]\C(CCCCCCCCCC)=C(\[H])CC(O)=O
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INCHI for HMDB0304752 (3E-tetradecenoic acid)

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16)/b12-11+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-Tetradec-3-enoateGenerator
3E-TetradecenoateGenerator
3-Tetradecenoic acidMeSH
trans-3-Tetradecenoic acidMeSH
Chemical FormulaC14H26O2
Average Molecular Weight226.36
Monoisotopic Molecular Weight226.193280077
IUPAC Name(3E)-tetradec-3-enoic acid
Traditional Name(3E)-tetradec-3-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCC)=C(\[H])CC(O)=O
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16)/b12-11+
InChI KeyKYQLBACAKNAOOC-VAWYXSNFSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP5.96ALOGPS
logP5.01ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity69 m³·mol⁻¹ChemAxon
Polarizability29.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+160.50832859911
AllCCS[M+H-H2O]+157.05132859911
AllCCS[M+Na]+164.64232859911
AllCCS[M+NH4]+163.71832859911
AllCCS[M-H]-162.71232859911
AllCCS[M+Na-2H]-163.9732859911
AllCCS[M+HCOO]-165.47732859911
DeepCCS[M+H]+163.08630932474
DeepCCS[M-H]-160.72830932474
DeepCCS[M-2H]-195.15430932474
DeepCCS[M+Na]+170.64230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 10V, Positive-QTOFsplash10-0a4i-0290000000-bfc4b2411513c4fa78102019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 20V, Positive-QTOFsplash10-0a59-5930000000-c5b1a063da5f6e7a2c312019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 40V, Positive-QTOFsplash10-0596-9400000000-40c329784c1454ef08172019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 10V, Negative-QTOFsplash10-004i-0190000000-7f930e0e03b1fa3a9fd42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 20V, Negative-QTOFsplash10-057i-1390000000-c0a7f8be0b238f4c51722019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 40V, Negative-QTOFsplash10-0a4l-9400000000-2a0fd4653cddd5ae3e5f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 10V, Positive-QTOFsplash10-0a6r-9360000000-659ee461cb4f84d643a82021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 20V, Positive-QTOFsplash10-067i-9100000000-726df8b39e80f9048bce2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 40V, Positive-QTOFsplash10-05ng-9000000000-a9b722d389184b2d25dc2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 10V, Negative-QTOFsplash10-056r-0090000000-bef79591bdd19af233992021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 20V, Negative-QTOFsplash10-056r-0090000000-921eb0576b7d134ae4932021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E-tetradecenoic acid 40V, Negative-QTOFsplash10-0a4i-9830000000-78ad939949b55ccb3c0b2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097396
KNApSAcK IDNot Available
Chemspider ID4471823
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