Hmdb loader

Showing metabocard for Pentadecadienoic acid (HMDB0302695)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:50:05 UTC
Update Date2021-09-23 19:50:09 UTC
HMDB IDHMDB0302695
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentadecadienoic acid
DescriptionPentadecadienoic acid is also known as pentadecadienoate. Pentadecadienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Pentadecadienoic acid can be found in black walnut, which makes pentadecadienoic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302695 (Pentadecadienoic acid)


  Mrv1533007131513432D          

 17 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 O   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
 12 13  1  4  0  0  0
 14 13  2  0  0  0  0
 14 15  1  4  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302695 (Pentadecadienoic acid)

HMDB0302695
     RDKit          3D
Pentadecadienoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0327    1.6807    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.4241    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    0.0372   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.1701   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.0136   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.0166    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -0.9448    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.2056    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.1266    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -1.3908   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.3183    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -0.4873    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.4807   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    1.3396   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383    1.4545   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    0.7600    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    2.4301   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    2.7572    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809    1.3202    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    1.0778    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    2.1909   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.5862    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -0.7221    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.1245   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.5771   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.1976   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.0315   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.1581   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.0212   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.7343    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.7351    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    0.0231    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.4140   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.1990   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.8550    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.1118    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.4695   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.7818   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.0364    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -0.5718    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.5401   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    2.0514   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    2.0436   -1.3548 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  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 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
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
M  END
Download

3D SDF for HMDB0302695 (Pentadecadienoic acid)


  Mrv1533007131513432D          

 17 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 O   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
 12 13  1  4  0  0  0
 14 13  2  0  0  0  0
 14 15  1  4  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302695

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h11-14H,2-10H2,1H3,(H,16,17)

> <INCHI_KEY>
XXQINHWMBIXTGY-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01895658697579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadeca-2,4-dienoic acid

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
5.447915945666667

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.944465468321384

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
74.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302695 (Pentadecadienoic acid)

HMDB0302695
     RDKit          3D
Pentadecadienoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0327    1.6807    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.4241    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    0.0372   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.1701   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.0136   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.0166    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -0.9448    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.2056    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.1266    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -1.3908   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.3183    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -0.4873    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.4807   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    1.3396   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383    1.4545   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    0.7600    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    2.4301   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    2.7572    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809    1.3202    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    1.0778    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    2.1909   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.5862    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -0.7221    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.1245   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.5771   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.1976   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.0315   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.1581   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.0212   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.7343    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.7351    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    0.0231    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.4140   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.1990   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.8550    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.1118    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.4695   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.7818   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.0364    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -0.5718    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.5401   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    2.0514   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    2.0436   -1.3548 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  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 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
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
M  END
Download

PDB for HMDB0302695 (Pentadecadienoic acid)

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       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      23.910   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  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.578   7.645   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.912   5.335   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0302695 (Pentadecadienoic acid)

COMPND    HMDB0302695
HETATM    1  C1  UNL     1      -6.033   1.681   0.961  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.858   1.424   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.924   0.037  -0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.768  -0.170  -1.493  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.422  -0.014  -0.839  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.305  -1.017   0.276  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.974  -0.945   0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.187  -1.206   0.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.497  -1.127   0.831  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.670  -1.391  -0.102  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.934  -1.318   0.611  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.902  -0.487   0.353  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.853   0.481  -0.681  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.776   1.340  -0.998  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.038   1.454  -0.334  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.398   0.760   0.609  1.00  0.00           O  
HETATM   17  O2  UNL     1       7.961   2.430  -0.773  1.00  0.00           O  
HETATM   18  H1  UNL     1      -6.204   2.757   0.968  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.781   1.320   1.985  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.879   1.078   0.597  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.905   2.191  -0.785  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.915   1.586   0.566  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.909  -0.722   0.246  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.896  -0.124  -1.098  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.908   0.577  -2.316  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.842  -1.198  -1.964  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.330   1.031  -0.490  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.612  -0.158  -1.602  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.502  -2.021  -0.088  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.077  -0.734   1.048  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.986  -1.735   1.767  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.865   0.023   1.510  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.201  -0.414  -0.724  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.051  -2.199  -0.388  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.528  -1.855   1.651  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.600  -0.112   1.264  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.558  -2.469  -0.470  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.648  -0.782  -0.992  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.066  -2.036   1.439  1.00  0.00           H  
HETATM   40  H23 UNL     1       5.795  -0.572   0.997  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.941   0.540  -1.303  1.00  0.00           H  
HETATM   42  H25 UNL     1       5.571   2.051  -1.863  1.00  0.00           H  
HETATM   43  H26 UNL     1       8.719   2.044  -1.355  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   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   17
CONECT   17   43
END
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SMILES for HMDB0302695 (Pentadecadienoic acid)

CCCCCCCCCCC=CC=CC(O)=O
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INCHI for HMDB0302695 (Pentadecadienoic acid)

InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h11-14H,2-10H2,1H3,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentadeca-2,4-dienoateGenerator
PentadecadienoateGenerator
Chemical FormulaC15H26O2
Average Molecular Weight238.371
Monoisotopic Molecular Weight238.193280077
IUPAC Namepentadeca-2,4-dienoic acid
Traditional Namepentadeca-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC=CC=CC(O)=O
InChI Identifier
InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h11-14H,2-10H2,1H3,(H,16,17)
InChI KeyXXQINHWMBIXTGY-UHFFFAOYSA-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 DescriptorsNot Available
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
logP6.43ALOGPS
logP5.45ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity74.69 m³·mol⁻¹ChemAxon
Polarizability31.02 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]+163.19432859911
AllCCS[M+H-H2O]+159.77432859911
AllCCS[M+Na]+167.28432859911
AllCCS[M+NH4]+166.37132859911
AllCCS[M-H]-165.61632859911
AllCCS[M+Na-2H]-166.83932859911
AllCCS[M+HCOO]-168.31332859911
DeepCCS[M+H]+159.18130932474
DeepCCS[M-H]-155.15730932474
DeepCCS[M-2H]-192.7130932474
DeepCCS[M+Na]+168.37630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202223.1922 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2846.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid695.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid262.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid457.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid560.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid981.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid804.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2127.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid640.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1764.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid783.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid551.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate661.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA630.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 10V, Positive-QTOFsplash10-0079-0390000000-44cc9000a34ce9ca6b7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 20V, Positive-QTOFsplash10-00bc-4920000000-bd597945218d86dae0152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 40V, Positive-QTOFsplash10-052f-9500000000-ee6c106e0f11af4ae84b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 10V, Negative-QTOFsplash10-000i-0190000000-74d631685c069fd8486a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 20V, Negative-QTOFsplash10-000l-1590000000-79b171995834dc5d78ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 40V, Negative-QTOFsplash10-0006-9610000000-8a6c7d5fb6c9b16830482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 10V, Positive-QTOFsplash10-00ej-9540000000-09e704cbdcd26114abff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 20V, Positive-QTOFsplash10-05nb-9200000000-dfd2660b6ec754aa3c302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 40V, Positive-QTOFsplash10-0a5c-9000000000-47b4a20ba067b5aeebcb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 10V, Negative-QTOFsplash10-000i-0190000000-6b76d3411a9b74d489642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 20V, Negative-QTOFsplash10-00kr-0190000000-d57c5fa8484e2f1f3b6a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecadienoic acid 40V, Negative-QTOFsplash10-00kf-9710000000-c59492329f68428acc332021-10-21Wishart 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 IDFDB005843
KNApSAcK IDNot Available
Chemspider ID28714464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54493784
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