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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:26 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035582

Secondary Accession Numbers

HMDB35582

Metabolite Identification

Common Name

1-Phenyl-1,3-heptadecanedione

Description

1-Phenyl-1,3-heptadecanedione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-heptadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-heptadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,3-heptadecanedione.

Structure

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

HMDB0035582
     RDKit          3D
1-Phenyl-1,3-heptadecanedione
 61 61  0  0  0  0  0  0  0  0999 V2000
    4.4097    2.1230    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    1.5432    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.1456   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.0993   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.2792   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.2768   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -1.9611   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.8559   -2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5430   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2422   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.0280   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.0464   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.1691    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    0.1112    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.4742    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.3986    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.7663    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    1.8772    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.3334    3.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.4959    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    1.6382    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785    1.2842    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    0.7831    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.6398   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.9970    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8779   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6373    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    1.3575    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    2.1841   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    1.4371    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.2329   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.5138    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.7557   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.5031   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.6430   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.3109   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2713   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -2.3448   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -1.0487   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.7897   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.7165   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.9751   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.5658   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.3602   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.5790   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.2529   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.0402   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0765   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -2.0201   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.7582    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.9634    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.5384    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.0637    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.9397    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.6363    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.8064    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.0273    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9790    1.4052    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8033    0.5212   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979    0.2600   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.8744   -0.0607 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
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  9 43  1  0
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 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
M  END


  Mrv0541 05061308342D          

 25 25  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    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  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035582

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)20-23(25)21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3

> <INCHI_KEY>
IPZRZZFTWQQXIU-UHFFFAOYSA-N

> <FORMULA>
C23H36O2

> <MOLECULAR_WEIGHT>
344.5307

> <EXACT_MASS>
344.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.224480298351594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylheptadecane-1,3-dione

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.788107130333334

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
106.19489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylheptadecane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035582
     RDKit          3D
1-Phenyl-1,3-heptadecanedione
 61 61  0  0  0  0  0  0  0  0999 V2000
    4.4097    2.1230    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    1.5432    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.1456   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.0993   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.2792   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.2768   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -1.9611   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.8559   -2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5430   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2422   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.0280   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.0464   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.1691    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    0.1112    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.4742    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.3986    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.7663    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    1.8772    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.3334    3.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.4959    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    1.6382    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785    1.2842    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    0.7831    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.6398   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.9970    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8779   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6373    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    1.3575    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    2.1841   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    1.4371    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.2329   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.5138    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.7557   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.5031   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.6430   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.3109   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2713   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -2.3448   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -1.0487   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.7897   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.7165   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.9751   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.5658   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.3602   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.5790   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.2529   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.0402   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0765   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -2.0201   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.7582    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.9634    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.5384    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.0637    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.9397    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.6363    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.8064    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.0273    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9790    1.4052    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8033    0.5212   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979    0.2600   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.8744   -0.0607 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
M  END

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      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.341  20.020   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.008  20.020   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   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15   13   18                                                       
CONECT   16   12   19                                                       
CONECT   17   14   21                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   22   23                                                       
CONECT   21   17   18   23                                                  
CONECT   22   19   20   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0035582
HETATM    1  C1  UNL     1       4.410   2.123   0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.787   1.543   0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.730   0.146  -0.252  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.041   0.099  -1.579  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.994  -1.279  -2.140  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.279  -2.277  -1.296  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.835  -1.961  -1.028  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.996  -1.856  -2.245  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.538  -1.543  -1.922  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.387  -0.242  -1.196  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.065   0.028  -0.923  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.665  -1.046  -0.085  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.948  -1.169   1.246  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.013   0.111   2.033  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.422   0.474   2.352  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.043  -0.399   2.972  1.00  0.00           O  
HETATM   17  C16 UNL     1      -3.033   1.766   1.961  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.435   1.877   2.444  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.644   2.333   3.621  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.597   1.496   1.652  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.870   1.638   2.193  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.978   1.284   1.448  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.899   0.783   0.161  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.642   0.640  -0.380  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.517   0.997   0.372  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.205   2.878  -0.283  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.309   2.637   1.488  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.599   1.357   0.402  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.442   2.184  -0.292  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.272   1.437   1.328  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.764  -0.233  -0.333  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.196  -0.514   0.479  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.563   0.756  -2.304  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.011   0.503  -1.503  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.068  -1.643  -2.201  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.678  -1.311  -3.217  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.385  -3.271  -1.776  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.801  -2.345  -0.317  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.760  -1.049  -0.427  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.442  -2.790  -0.386  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.993  -2.716  -2.907  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.332  -0.975  -2.869  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.082  -1.566  -2.831  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.151  -2.360  -1.270  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.788   0.579  -1.845  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.908  -0.253  -0.219  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.205   1.040  -0.450  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.567   0.077  -1.931  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.714  -2.020  -0.600  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.747  -0.758   0.090  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.445  -1.963   1.880  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.066  -1.538   1.082  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.512  -0.064   3.010  1.00  0.00           H  
HETATM   54  H29 UNL     1      -0.450   0.940   1.552  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.400   2.636   2.277  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.062   1.806   0.856  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.969   2.027   3.210  1.00  0.00           H  
HETATM   58  H33 UNL     1      -8.979   1.405   1.889  1.00  0.00           H  
HETATM   59  H34 UNL     1      -8.803   0.521  -0.383  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.498   0.260  -1.377  1.00  0.00           H  
HETATM   61  H36 UNL     1      -4.523   0.874  -0.061  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   16   17
CONECT   17   18   55   56
CONECT   18   19   19   20
CONECT   20   21   21   25
CONECT   21   22   57
CONECT   22   23   23   58
CONECT   23   24   59
CONECT   24   25   25   60
CONECT   25   61
END

HMDB0035582
     RDKit          3D
1-Phenyl-1,3-heptadecanedione
 61 61  0  0  0  0  0  0  0  0999 V2000
    4.4097    2.1230    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    1.5432    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.1456   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.0993   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.2792   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.2768   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -1.9611   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.8559   -2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5430   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2422   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.0280   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.0464   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.1691    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    0.1112    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.4742    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.3986    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.7663    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    1.8772    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.3334    3.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.4959    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    1.6382    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9785    1.2842    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    0.7831    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.6398   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.9970    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8779   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6373    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    1.3575    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    2.1841   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    1.4371    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.2329   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.5138    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.7557   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.5031   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.6430   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.3109   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -3.2713   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -2.3448   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -1.0487   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.7897   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.7165   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.9751   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.5658   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.3602   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.5790   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.2529   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.0402   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0765   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -2.0201   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.7582    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.9634    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.5384    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.0637    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.9397    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.6363    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.8064    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.0273    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9790    1.4052    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8033    0.5212   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979    0.2600   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.8744   -0.0607 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
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  9 44  1  0
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 11 47  1  0
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 14 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-hexadecanone	HMDB

Chemical Formula

C₂₃H₃₆O₂

Average Molecular Weight

344.5307

Monoisotopic Molecular Weight

344.271530396

IUPAC Name

1-phenylheptadecane-1,3-dione

Traditional Name

1-phenylheptadecane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)20-23(25)21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3

InChI Key

IPZRZZFTWQQXIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035582)

Cellular substructure

Membrane (HMDB: HMDB0035582)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035582)

Source

Exogenous

Food

Food (HMDB: HMDB0035582)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035582)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	6.1e-05 g/L	ALOGPS
logP	7.5	ALOGPS
logP	7.79	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	106.19 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	194.193	30932474
DeepCCS	[M-H]-	191.643	30932474
DeepCCS	[M-2H]-	224.85	30932474
DeepCCS	[M+Na]+	200.536	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	198.1	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-heptadecanedione	CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3584.6	Standard polar	33892256
1-Phenyl-1,3-heptadecanedione	CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2705.5	Standard non polar	33892256
1-Phenyl-1,3-heptadecanedione	CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2762.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-heptadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2855.9	Semi standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2769.3	Standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2814.4	Semi standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2732.6	Standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3127.9	Semi standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2984.9	Standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3038.2	Semi standard non polar	33892256
1-Phenyl-1,3-heptadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2960.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-heptadecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3930000000-37685e6fd691bb1bb72f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-heptadecanedione 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 - 1-Phenyl-1,3-heptadecanedione 10V, Positive-QTOF	splash10-052b-0619000000-90bce3c4231185e7779e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 20V, Positive-QTOF	splash10-0a4i-0910000000-b517b02fe4cddcdd13d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 40V, Positive-QTOF	splash10-0a4i-3900000000-e508fba33748acb2ba67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 10V, Negative-QTOF	splash10-0006-0119000000-608530028c2e88d60787	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 20V, Negative-QTOF	splash10-0006-2948000000-3911b40b47f40484f882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 40V, Negative-QTOF	splash10-05r0-9731000000-1f0a5f541070f78db2db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 10V, Positive-QTOF	splash10-0002-0119000000-f45fd66f045069b16d68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 20V, Positive-QTOF	splash10-054k-4903000000-5df454b3989f941ce094	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 40V, Positive-QTOF	splash10-004i-9300000000-243690837ace82dd558f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 10V, Negative-QTOF	splash10-0006-0209000000-aed25c0412ebe86f7407	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 20V, Negative-QTOF	splash10-00kf-7906000000-4d6b02f971eeef046dec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heptadecanedione 40V, Negative-QTOF	splash10-0fbc-9500000000-87c018b0aa8ac91379e4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014274

KNApSAcK ID

Not Available

Chemspider ID

14602061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23036635

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Phenyl-1,3-heptadecanedione (HMDB0035582)

MOL for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

3D MOL for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

3D SDF for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

3D-SDF for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

PDB for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

3D PDB for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

SMILES for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

INCHI for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

Structure for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

3D Structure for HMDB0035582 (1-Phenyl-1,3-heptadecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra