Hmdb loader

Showing metabocard for 3-Phenylpropyl hexanoate (HMDB0036390)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:31:37 UTC
Update Date2022-03-07 02:54:54 UTC
HMDB IDHMDB0036390
Secondary Accession Numbers
  • HMDB36390
Metabolite Identification
Common Name3-Phenylpropyl hexanoate
Description3-Phenylpropyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Phenylpropyl hexanoate.
Structure
Data?1563862868
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036390 (3-Phenylpropyl hexanoate)


  Mrv0541 05061309072D          

 17 17  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036390 (3-Phenylpropyl hexanoate)

HMDB0036390
     RDKit          3D
3-Phenylpropyl hexanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
    6.4120    0.9707   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.4889   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.8574    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.4243    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.0437   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.5151    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    1.0459    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.4571   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1865   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.0235    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.4088    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.6023    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.7264    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    1.4063    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    0.7320   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -0.6151    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.2835    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789    0.6293   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.0768   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646    0.5334    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.6062   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.9465   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.2985    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    1.9437    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.6783    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.7091    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.8021   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    2.1384   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.8668   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.5119   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -2.5662   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.9254    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.7513    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.2735    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.2742    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    2.4746   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    1.2583   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -1.1963    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -2.3428    0.8448 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  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
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END
Download

3D SDF for HMDB0036390 (3-Phenylpropyl hexanoate)


  Mrv0541 05061309072D          

 17 17  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036390

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3

> <INCHI_KEY>
RSOGLEKUVSFLMO-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.3835936782979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpropyl hexanoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.414493170999999

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327504712129425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.8113

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036390 (3-Phenylpropyl hexanoate)

HMDB0036390
     RDKit          3D
3-Phenylpropyl hexanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
    6.4120    0.9707   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.4889   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.8574    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.4243    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.0437   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.5151    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    1.0459    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.4571   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1865   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.0235    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.4088    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.6023    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.7264    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    1.4063    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    0.7320   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -0.6151    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.2835    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789    0.6293   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.0768   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646    0.5334    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.6062   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.9465   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.2985    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    1.9437    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.6783    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.7091    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.8021   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    2.1384   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.8668   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.5119   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -2.5662   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.9254    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.7513    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.2735    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.2742    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    2.4746   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    1.2583   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -1.1963    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -2.3428    0.8448 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  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
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END
Download

PDB for HMDB0036390 (3-Phenylpropyl hexanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   12                                                       
CONECT    6    4    9                                                       
CONECT    7    4   10                                                       
CONECT    8   11   13                                                       
CONECT    9    6   14                                                       
CONECT   10    7   14                                                       
CONECT   11    8   14                                                       
CONECT   12    5   15                                                       
CONECT   13    8   17                                                       
CONECT   14    9   10   11                                                  
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0036390 (3-Phenylpropyl hexanoate)

COMPND    HMDB0036390
HETATM    1  C1  UNL     1       6.412   0.971  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.968   0.489  -0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.266   0.857   0.990  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.828   0.424   0.987  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.023   1.044  -0.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.626   0.515   0.011  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.071   1.046   0.875  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.096  -0.457  -0.708  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.986  -1.187  -0.924  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.665  -2.023   0.065  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.369  -1.409   1.219  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.554  -0.602   0.765  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.552   0.726   0.476  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.682   1.406   0.054  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.869   0.732  -0.086  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.894  -0.615   0.201  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.774  -1.283   0.618  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.979   0.629  -1.065  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.460   2.077  -0.101  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.865   0.533   0.719  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.999  -0.606  -0.432  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.548   0.946  -1.186  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.773   0.298   1.804  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.343   1.944   1.187  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.782  -0.678   0.845  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.357   0.709   1.942  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.442   0.802  -1.131  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.953   2.138  -0.069  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.779  -1.867  -1.824  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.798  -0.512  -1.367  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.489  -2.566  -0.516  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.044  -2.925   0.387  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.787  -0.751   1.868  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.802  -2.273   1.824  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.633   1.274   0.585  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.608   2.475  -0.160  1.00  0.00           H  
HETATM   37  H20 UNL     1      -6.775   1.258  -0.421  1.00  0.00           H  
HETATM   38  H21 UNL     1      -6.803  -1.196   0.109  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.785  -2.343   0.845  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    7    8
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   39
END
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SMILES for HMDB0036390 (3-Phenylpropyl hexanoate)

CCCCCC(=O)OCCCC1=CC=CC=C1
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INCHI for HMDB0036390 (3-Phenylpropyl hexanoate)

InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
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Synonyms
ValueSource
3-Phenylpropyl hexanoic acidGenerator
Hexanoic acid, 3-phenylpropyl esterHMDB
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name3-phenylpropyl hexanoate
Traditional Name3-phenylpropyl hexanoate
CAS Registry Number6281-40-9
SMILES
CCCCCC(=O)OCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
InChI KeyRSOGLEKUVSFLMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point292.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.965 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP4.92ALOGPS
logP4.41ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity69.81 m³·mol⁻¹ChemAxon
Polarizability28.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.7431661259
DarkChem[M-H]-157.86831661259
DeepCCS[M+H]+157.77330932474
DeepCCS[M-H]-154.04930932474
DeepCCS[M-2H]-190.85930932474
DeepCCS[M+Na]+166.61730932474
AllCCS[M+H]+157.232859911
AllCCS[M+H-H2O]+153.732859911
AllCCS[M+NH4]+160.432859911
AllCCS[M+Na]+161.432859911
AllCCS[M-H]-161.632859911
AllCCS[M+Na-2H]-162.332859911
AllCCS[M+HCOO]-163.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C12296.4Standard polar33892256
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C11678.2Standard non polar33892256
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C11751.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl hexanoate EI-B (Non-derivatized)splash10-014i-4900000000-ffb492a7384f4211f8372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl hexanoate EI-B (Non-derivatized)splash10-014i-4900000000-ffb492a7384f4211f8372018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-cd702d88b9c46ca4045d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Positive-QTOFsplash10-000i-6490000000-bc94fe9f20d9449a5d1c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Positive-QTOFsplash10-014i-9710000000-4132770ee8897eb1eda22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Positive-QTOFsplash10-0006-9200000000-6342ba541d608cb7b8552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Negative-QTOFsplash10-001j-6590000000-05f2a97cced32298037f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Negative-QTOFsplash10-014j-6910000000-35f6da851fc104ee0ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Negative-QTOFsplash10-066v-9300000000-86a656c0b2838666b9122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Positive-QTOFsplash10-00kf-7900000000-29327d73f06126b9e4d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Positive-QTOFsplash10-00kf-9500000000-342ae806a96e2bc3915a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Positive-QTOFsplash10-0006-9100000000-2e0bd9d544100fde46d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Negative-QTOFsplash10-00l2-6940000000-dd0286fb5169384dce0d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Negative-QTOFsplash10-00mk-9400000000-cb98cc3bb1d4141e04802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Negative-QTOFsplash10-0a4j-9000000000-1ff29dd997cdc02313052021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB015268
KNApSAcK IDNot Available
Chemspider ID192100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound221417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.