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Showing metabocard for 10Z-Pentadecenoic acid (HMDB0304816)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:38:02 UTC
Update Date2021-09-24 12:38:02 UTC
HMDB IDHMDB0304816
Secondary Accession NumbersNone
Metabolite Identification
Common Name10Z-Pentadecenoic acid
Descriptioncis-10-pentadecenoic acid, also known as 15:1 N-5 cis or 10Z-pentadecenoate, 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 cis-10-pentadecenoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304816 (10Z-Pentadecenoic acid)


  Mrv1652304032019092D          

 17 16  0  0  0  0            999 V2000
    4.9499   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.0329    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304816 (10Z-Pentadecenoic acid)

HMDB0304816
     RDKit          3D
10Z-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.3251   -0.9037    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.6788    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.8098   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.2602   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3512    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.1902    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.6410   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.7371   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.2624    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.4573   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.0496    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.1026    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.7962    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0810    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.2446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -1.4789   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.3462    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1389    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -0.8895    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.4082    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.4302   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.2597    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4677   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3866   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0053   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.7801    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0001    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.6940    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0015   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.1476   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.4226   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.3553    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.1497    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.7069    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9812   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.4357   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6438    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6926   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.8872   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6238    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8036    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.3417    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.0437    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.7106   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -2.9862    0.4173 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  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
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END
Download

3D SDF for HMDB0304816 (10Z-Pentadecenoic acid)


  Mrv1652304032019092D          

 17 16  0  0  0  0            999 V2000
    4.9499   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.0329    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-

> <INCHI_KEY>
APXSAEQXOXTDAM-WAYWQWQTSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83594140845011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-pentadec-10-enoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.450092456

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.5992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-pentadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304816 (10Z-Pentadecenoic acid)

HMDB0304816
     RDKit          3D
10Z-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.3251   -0.9037    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.6788    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.8098   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.2602   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3512    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.1902    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.6410   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.7371   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.2624    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.4573   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.0496    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.1026    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.7962    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0810    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.2446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -1.4789   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.3462    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1389    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -0.8895    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.4082    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.4302   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.2597    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4677   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3866   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0053   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.7801    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0001    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.6940    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0015   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.1476   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.4226   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.3553    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.1497    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.7069    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9812   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.4357   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6438    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6926   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.8872   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6238    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8036    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.3417    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.0437    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.7106   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -2.9862    0.4173 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  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
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END
Download

PDB for HMDB0304816 (10Z-Pentadecenoic 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       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910  -3.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910  -1.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.244  -0.715   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.906  -6.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.240  -3.795   0.000  0.00  0.00           O+0
CONECT    1    2   16   17                                                  
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                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0304816 (10Z-Pentadecenoic acid)

COMPND    HMDB0304816
HETATM    1  C1  UNL     1       6.325  -0.904   1.473  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.559  -1.679   0.444  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.023  -0.810  -0.674  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.075   0.260  -0.134  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.948  -0.351   0.540  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.702  -0.190   0.181  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.311   0.641  -0.964  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.412   1.737  -0.438  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.827   1.262   0.243  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.696   0.457  -0.653  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.979  -0.050   0.019  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.796   1.103   0.483  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.081   0.796   1.152  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.131   0.081   0.406  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.847  -1.245  -0.115  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.897  -1.479  -1.374  1.00  0.00           O  
HETATM   17  O2  UNL     1      -5.506  -2.346   0.666  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.571   0.139   1.141  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.746  -0.889   2.440  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.275  -1.408   1.695  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.230  -2.430  -0.017  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.721  -2.260   0.905  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.406  -1.468  -1.320  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.839  -0.387  -1.259  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.919   1.005  -0.890  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.692   0.780   0.676  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.167  -1.000   1.424  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.879  -0.694   0.747  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.717  -0.001  -1.667  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.117   1.148  -1.501  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.107   2.423  -1.272  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.985   2.355   0.307  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.385   2.150   0.627  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.525   0.707   1.165  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.987   0.981  -1.577  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.098  -0.436  -1.007  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.709  -0.644   0.932  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.447  -0.693  -0.750  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.917   1.887  -0.298  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.164   1.624   1.271  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.528   1.804   1.438  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.871   0.342   2.158  1.00  0.00           H  
HETATM   43  H26 UNL     1      -7.005  -0.044   1.123  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.566   0.711  -0.408  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.763  -2.986   0.417  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    6   27
CONECT    6    7   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   16   17
CONECT   17   45
END
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SMILES for HMDB0304816 (10Z-Pentadecenoic acid)

CCCC\C=C/CCCCCCCCC(O)=O
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INCHI for HMDB0304816 (10Z-Pentadecenoic acid)

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10Z-Pentadecenoic acidChEBI
15:1 N-5 cisChEBI
C15:1 N-5 cisChEBI
10Z-PentadecenoateGenerator
cis-10-PentadecenoateGenerator
Chemical FormulaC15H28O2
Average Molecular Weight240.387
Monoisotopic Molecular Weight240.208930142
IUPAC Name(10Z)-pentadec-10-enoic acid
Traditional Name(10Z)-pentadec-10-enoic acid
CAS Registry NumberNot Available
SMILES
CCCC\C=C/CCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-
InChI KeyAPXSAEQXOXTDAM-WAYWQWQTSA-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
logP6.21ALOGPS
logP5.45ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity73.6 m³·mol⁻¹ChemAxon
Polarizability30.84 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]+165.37532859911
AllCCS[M+H-H2O]+162.04232859911
AllCCS[M+Na]+169.35932859911
AllCCS[M+NH4]+168.46932859911
AllCCS[M-H]-167.36132859911
AllCCS[M+Na-2H]-168.67432859911
AllCCS[M+HCOO]-170.24832859911
DeepCCS[M+H]+164.12930932474
DeepCCS[M-H]-160.1130932474
DeepCCS[M-2H]-197.35930932474
DeepCCS[M+Na]+173.20730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Positive-QTOFsplash10-00di-0190000000-e1ebfadb2cf28278fcfe2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Positive-QTOFsplash10-007k-6940000000-0ceba617efbf532642ed2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Positive-QTOFsplash10-052o-9500000000-fc8f21789f080880d9e72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0190000000-45516b960aa5acdd14282019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Negative-QTOFsplash10-007a-1390000000-ad3086404da231d565042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Negative-QTOFsplash10-052f-9400000000-bff8cdef66918ab352e12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Positive-QTOFsplash10-006y-9450000000-851fb008e3593f53f2202021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Positive-QTOFsplash10-0aor-9100000000-b368eff3f432077f74c52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Positive-QTOFsplash10-0aor-9000000000-d536dd609c4752d049392021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0090000000-f22e3f63f2c7b0f63a482021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Negative-QTOFsplash10-0079-1090000000-7ff996571679c27d45ba2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Negative-QTOFsplash10-0006-9300000000-4e9bb947cfbfb40073ee2021-10-22Wishart 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 IDFDB098407
KNApSAcK IDC00007424
Chemspider ID4471836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75089
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