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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:37 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031046

Secondary Accession Numbers

HMDB31046

Metabolite Identification

Common Name

9E-Heptadecenoic acid

Description

9E-Heptadecenoic 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. 9E-Heptadecenoic acid is considered to be practically insoluble (in water) and relatively neutral. It has been detected in saliva. 9E-Heptadecenoic acid is found in fats and oils. It is a minor constituent of several animal and vegetable fats.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031046
     RDKit          3D
9E-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.1686   -2.3904   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.9337   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -0.3316   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.1136   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.9839    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    1.7814   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.5702    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.4269    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.4009    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.2557    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.9675    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.1164    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.0416    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -0.1754    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.3016   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.4861   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    0.6393   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.6799    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361    0.5846   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -2.9100   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -2.5266    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -2.8950   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968   -0.3658   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -0.7414   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.8629   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.5740    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041    1.5600   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    1.2487   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    3.0859   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    1.9525    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    2.6912    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.7913   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.3324    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    0.6607    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.3433   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.4864    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.1501    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.2179   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.8733    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.9818    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.1104   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.0937    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.1674    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.0051    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.1586    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.6559    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -1.2177   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.5587   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -0.7104   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -1.4003   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    1.4040   -0.9798 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

  Mrv1652306251823492D          

 21 20  0  0  0  0            999 V2000
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031046

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+

> <INCHI_KEY>
QSBYPNXLFMSGKH-CMDGGOBGSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52862338489056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-heptadec-9-enoic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.339229786

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9E-heptadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031046
     RDKit          3D
9E-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.1686   -2.3904   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.9337   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -0.3316   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.1136   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.9839    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    1.7814   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.5702    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.4269    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.4009    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.2557    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.9675    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.1164    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.0416    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -0.1754    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.3016   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.4861   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    0.6393   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.6799    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361    0.5846   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -2.9100   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -2.5266    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -2.8950   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968   -0.3658   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -0.7414   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.8629   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.5740    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041    1.5600   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    1.2487   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    3.0859   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    1.9525    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    2.6912    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.7913   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.3324    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    0.6607    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.3433   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.4864    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.1501    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.2179   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.8733    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.9818    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.1104   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.0937    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.1674    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.0051    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.1586    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.6559    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -1.2177   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.5587   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -0.7104   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -1.4003   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    1.4040   -0.9798 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       2.929   6.311   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.263   2.461   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   20                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0031046
HETATM    1  C1  UNL     1      -7.169  -2.390  -0.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.091  -0.934  -0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.771  -0.332  -0.091  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.721   1.114  -0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.658   1.984   0.065  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.226   1.781  -0.221  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.649   0.570   0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.181   0.427   0.103  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.260   0.401   1.049  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.185   0.256   0.677  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.755  -0.967   1.285  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.210  -1.116   0.886  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.035   0.042   1.346  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.483  -0.175   0.988  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.644  -0.302  -0.491  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.125  -0.486  -0.851  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.949   0.639  -0.458  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.512   1.680   0.062  1.00  0.00           O  
HETATM   19  O2  UNL     1       9.336   0.585  -0.664  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.190  -2.910  -0.399  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.629  -2.527   0.695  1.00  0.00           H  
HETATM   22  H3  UNL     1      -7.859  -2.895  -1.035  1.00  0.00           H  
HETATM   23  H4  UNL     1      -7.897  -0.366  -0.130  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.092  -0.741  -1.724  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.989  -0.863  -0.729  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.593  -0.574   0.949  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.704   1.560  -0.001  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.921   1.249  -1.538  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.944   3.086  -0.092  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.730   1.952   1.225  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.680   2.691   0.167  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.031   1.791  -1.340  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.174  -0.332   0.122  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.792   0.661   1.522  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.883   0.343  -0.930  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.593   0.486   2.066  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.760   1.150   1.034  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.313   0.218  -0.421  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.224  -1.873   0.871  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.705  -0.982   2.394  1.00  0.00           H  
HETATM   41  H22 UNL     1       3.273  -1.110  -0.251  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.623  -2.094   1.171  1.00  0.00           H  
HETATM   43  H24 UNL     1       3.985   0.167   2.463  1.00  0.00           H  
HETATM   44  H25 UNL     1       3.709   1.005   0.871  1.00  0.00           H  
HETATM   45  H26 UNL     1       5.758  -1.159   1.476  1.00  0.00           H  
HETATM   46  H27 UNL     1       6.046   0.656   1.449  1.00  0.00           H  
HETATM   47  H28 UNL     1       5.088  -1.218  -0.860  1.00  0.00           H  
HETATM   48  H29 UNL     1       5.230   0.559  -1.051  1.00  0.00           H  
HETATM   49  H30 UNL     1       7.212  -0.710  -1.936  1.00  0.00           H  
HETATM   50  H31 UNL     1       7.471  -1.400  -0.294  1.00  0.00           H  
HETATM   51  H32 UNL     1       9.800   1.404  -0.980  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
END

HMDB0031046
     RDKit          3D
9E-Heptadecenoic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.1686   -2.3904   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.9337   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -0.3316   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.1136   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.9839    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    1.7814   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.5702    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.4269    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.4009    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.2557    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.9675    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.1164    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.0416    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -0.1754    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.3016   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.4861   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    0.6393   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.6799    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361    0.5846   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -2.9100   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -2.5266    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -2.8950   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968   -0.3658   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -0.7414   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.8629   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.5740    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041    1.5600   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    1.2487   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    3.0859   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    1.9525    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    2.6912    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.7913   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.3324    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    0.6607    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.3433   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.4864    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.1501    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.2179   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.8733    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.9818    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.1104   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.0937    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.1674    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.0051    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.1586    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.6559    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -1.2177   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.5587   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -0.7104   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -1.4003   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    1.4040   -0.9798 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9E-Heptadecenoate	Generator
9E-Heptadecenoic acid	HMDB
(9E)-9-Heptadecenoic acid	HMDB
(E)-9-Heptadecenoic acid	HMDB
FA(17:1(9E))	HMDB

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

(9E)-heptadec-9-enoic acid

Traditional Name

9E-heptadecenoic acid

CAS Registry Number

76261-97-7

SMILES

CCCCCCC\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+

InChI Key

QSBYPNXLFMSGKH-CMDGGOBGSA-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.

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

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 Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:80550 )
Monounsaturated fatty acids (C16536 )
Unsaturated fatty acids (LMFA01030289 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031046)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031046)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031046)

Source

Endogenous

Endogenous (HMDB: HMDB0031046)

Plant

Plant (HMDB: HMDB0031046)

Animal

Animal (HMDB: HMDB0031046)

Exogenous

Food

Food (HMDB: HMDB0031046)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Vegetable

Fruit vegetable

Italian sweet red pepper (FooDB: FOOD00881)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031046)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031046)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031046)

Lipid metabolism pathway (HMDB: HMDB0031046)

Cellular process

Cell signaling (HMDB: HMDB0031046)

Biochemical process

Lipid transport (HMDB: HMDB0031046)

Role

Biological role

Energy source (HMDB: HMDB0031046)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031046)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	14.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	7.22	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.99	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	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	35.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.807	31661259
DarkChem	[M-H]-	172.701	31661259
DeepCCS	[M+H]+	176.201	30932474
DeepCCS	[M-H]-	172.181	30932474
DeepCCS	[M-2H]-	209.273	30932474
DeepCCS	[M+Na]+	185.226	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.7	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9E-Heptadecenoic acid	CCCCCCC\C=C\CCCCCCCC(O)=O	3024.6	Standard polar	33892256
9E-Heptadecenoic acid	CCCCCCC\C=C\CCCCCCCC(O)=O	1997.6	Standard non polar	33892256
9E-Heptadecenoic acid	CCCCCCC\C=C\CCCCCCCC(O)=O	2052.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9E-Heptadecenoic acid,1TMS,isomer #1	CCCCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C	2119.3	Semi standard non polar	33892256
9E-Heptadecenoic acid,1TBDMS,isomer #1	CCCCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2373.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9E-Heptadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9820000000-6bcec055f3d27ea4b0d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9E-Heptadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9540000000-bcda57a2948f1c39bb9f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9E-Heptadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Positive-QTOF	splash10-0gb9-0090000000-d18ebd9e6dbb4bbbe387	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Positive-QTOF	splash10-05fr-4690000000-0d95cdb136ccb894e373	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Positive-QTOF	splash10-052f-9610000000-2de122b4940aa976d00b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Negative-QTOF	splash10-014i-0090000000-ec5588054e8c1e802b41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Negative-QTOF	splash10-01b9-1090000000-b12c662d928ede232d4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Negative-QTOF	splash10-0a4i-9230000000-a3452335dc9235a9283d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Negative-QTOF	splash10-014i-0090000000-36c0d9e881e1f25aa9bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Negative-QTOF	splash10-014j-1090000000-4d032d0e12ce18955f8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Negative-QTOF	splash10-0006-9310000000-e98c713cfa0068d3e4c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 10V, Positive-QTOF	splash10-0gb9-4390000000-0771a912daad2db13730	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 20V, Positive-QTOF	splash10-0apj-9410000000-ab15cb7e43047bd252bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9E-Heptadecenoic acid 40V, Positive-QTOF	splash10-0apl-9000000000-3cccae5a2fb3286052d1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003041

KNApSAcK ID

Not Available

Chemspider ID

4471865

KEGG Compound ID

C16536

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312440

PDB ID

Not Available

ChEBI ID

80550

Food Biomarker Ontology

Not Available

VMH ID

M01238

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9E-Heptadecenoic acid (HMDB0031046)

MOL for HMDB0031046 (9E-Heptadecenoic acid)

3D MOL for HMDB0031046 (9E-Heptadecenoic acid)

3D SDF for HMDB0031046 (9E-Heptadecenoic acid)

3D-SDF for HMDB0031046 (9E-Heptadecenoic acid)

PDB for HMDB0031046 (9E-Heptadecenoic acid)

3D PDB for HMDB0031046 (9E-Heptadecenoic acid)

SMILES for HMDB0031046 (9E-Heptadecenoic acid)

INCHI for HMDB0031046 (9E-Heptadecenoic acid)

Structure for HMDB0031046 (9E-Heptadecenoic acid)

3D Structure for HMDB0031046 (9E-Heptadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra