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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:45 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032093

Secondary Accession Numbers

HMDB32093

Metabolite Identification

Common Name

4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one

Description

4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one.

Structure

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


  Mrv0541 05061306212D          

 26 26  0  0  0  0            999 V2000
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0032093
     RDKit          3D
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.7327   -1.2948   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602   -0.6193   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099    0.8573   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -1.0477   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.5555    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.9041    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.1270    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.4900    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.0930    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.4796    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.1458    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.5978    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.8462    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.4488    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.0617    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.2744    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    0.3787   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.6290   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -0.4244   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    0.6027   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    1.5011    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770    0.7858   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -0.1147   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -1.0974   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -1.2598   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -2.2246   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151   -0.6730   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219   -2.2914   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645   -1.4051   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276   -0.9407   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876    1.4284   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.2387   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.0105   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824   -2.1906   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.7248   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -1.0061    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -1.0745    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.4273    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    1.4043    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    0.6449    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    2.2040    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -0.6094    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.8203    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.9164    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    2.1840    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6217    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.6110    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    2.2322    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.1327   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    1.1624    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.8349    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.1317   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -1.3555    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.5858    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -1.2973    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -1.7903    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -1.3832   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.1528   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.4355    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.3944   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    0.2591   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -0.5086    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.6632   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    1.5642    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    1.5828   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062   -0.0228   -3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
M  END


  Mrv0541 05061306212D          

 26 26  0  0  0  0            999 V2000
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032093

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3

> <INCHI_KEY>
XEKYYIHOWASTHE-UHFFFAOYSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.5619

> <EXACT_MASS>
364.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91020094292472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
8.142677165333334

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.889570699495444

> <JCHEM_PKA_STRONGEST_BASIC>
-5.908901776041927

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
110.50949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(16-methylheptadecyl)pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032093
     RDKit          3D
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.7327   -1.2948   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602   -0.6193   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099    0.8573   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -1.0477   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.5555    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.9041    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.1270    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.4900    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.0930    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.4796    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.1458    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.5978    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.8462    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.4488    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.0617    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.2744    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    0.3787   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.6290   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -0.4244   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    0.6027   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    1.5011    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770    0.7858   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -0.1147   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -1.0974   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -1.2598   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -2.2246   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151   -0.6730   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219   -2.2914   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645   -1.4051   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276   -0.9407   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876    1.4284   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.2387   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.0105   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824   -2.1906   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.7248   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -1.0061    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -1.0745    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.4273    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    1.4043    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    0.6449    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    2.2040    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -0.6094    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.8203    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.9164    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    2.1840    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6217    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.6110    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    2.2322    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.1327   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    1.1624    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.8349    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.1317   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -1.3555    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.5858    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -1.2973    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -1.7903    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -1.3832   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.1528   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.4355    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.3944   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    0.2591   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -0.5086    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.6632   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    1.5642    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    1.5828   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062   -0.0228   -3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  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       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.342  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      32.008  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.341  23.100   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      32.008  23.100   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   20                                                       
CONECT   17   15   21                                                       
CONECT   18   19   22                                                       
CONECT   19   18   26                                                       
CONECT   20    1    2   16                                                  
CONECT   21   17   22   23                                                  
CONECT   22   18   21   24                                                  
CONECT   23   21   25   26                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
CONECT   26   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0032093
HETATM    1  C1  UNL     1      -7.733  -1.295  -2.535  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.460  -0.619  -1.152  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.510   0.857  -1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.105  -1.048  -0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.672  -0.555   0.583  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.567   0.904   0.799  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.078   1.127   2.256  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.739   0.490   2.485  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.737   1.093   1.541  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.350   0.480   1.735  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.448   1.146   0.765  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.973   0.598   0.914  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.077  -0.846   0.661  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.404  -1.449   0.855  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.602  -1.062   0.102  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.190   0.274   0.220  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.422   0.379  -0.695  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.449  -0.629  -0.297  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.618  -0.424  -1.182  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.482   0.603  -0.946  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.387   1.501   0.082  1.00  0.00           O  
HETATM   22  C21 UNL     1       9.577   0.786  -1.810  1.00  0.00           C  
HETATM   23  C22 UNL     1       9.684  -0.115  -2.848  1.00  0.00           C  
HETATM   24  O2  UNL     1       8.846  -1.097  -3.062  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.817  -1.260  -2.240  1.00  0.00           C  
HETATM   26  O3  UNL     1       7.048  -2.225  -2.502  1.00  0.00           O  
HETATM   27  H1  UNL     1      -8.415  -0.673  -3.128  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.122  -2.291  -2.321  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.765  -1.405  -3.054  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.228  -0.941  -0.445  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.188   1.428  -0.803  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.502   1.239  -1.563  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.009   1.011  -2.493  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.082  -2.191  -0.782  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.348  -0.725  -1.519  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.322  -1.006   1.411  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.678  -1.074   0.788  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.893   1.427   0.111  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.548   1.404   0.780  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.839   0.645   2.900  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.987   2.204   2.396  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.740  -0.609   2.499  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.425   0.820   3.514  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.976   0.916   0.473  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.702   2.184   1.730  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.970   0.622   2.764  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.399  -0.611   1.532  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.375   2.232   1.062  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.785   1.133  -0.272  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.523   1.162   0.122  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.290   0.835   1.942  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.680  -1.132  -0.360  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.407  -1.355   1.438  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.263  -2.586   0.841  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.686  -1.297   1.968  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.416  -1.790   0.483  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.545  -1.383  -0.989  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.611   1.153  -0.041  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.527   0.436   1.285  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.848   1.394  -0.636  1.00  0.00           H  
HETATM   61  H35 UNL     1       5.088   0.259  -1.751  1.00  0.00           H  
HETATM   62  H36 UNL     1       6.689  -0.509   0.767  1.00  0.00           H  
HETATM   63  H37 UNL     1       6.046  -1.663  -0.436  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.718   1.564   0.806  1.00  0.00           H  
HETATM   65  H39 UNL     1      10.277   1.583  -1.656  1.00  0.00           H  
HETATM   66  H40 UNL     1      10.506  -0.023  -3.544  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   20   25
CONECT   20   21   22
CONECT   21   64
CONECT   22   23   23   65
CONECT   23   24   66
CONECT   24   25
CONECT   25   26   26
END

HMDB0032093
     RDKit          3D
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.7327   -1.2948   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602   -0.6193   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099    0.8573   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -1.0477   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.5555    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.9041    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.1270    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.4900    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.0930    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.4796    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.1458    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.5978    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.8462    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.4488    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.0617    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.2744    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    0.3787   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.6290   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -0.4244   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    0.6027   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    1.5011    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770    0.7858   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -0.1147   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -1.0974   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -1.2598   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2276   -0.9407   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1876    1.4284   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.2387   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.0105   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824   -2.1906   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.7248   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -1.0061    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8929    1.4273    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    1.4043    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    0.6449    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    2.2040    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -0.6094    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.8203    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.9164    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    2.1840    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6217    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.6110    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    2.2322    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.1327   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    1.1624    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.8349    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.1317   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -1.3555    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.5858    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -1.2973    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7181    1.5642    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    1.5828   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062   -0.0228   -3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₃

Average Molecular Weight

364.5619

Monoisotopic Molecular Weight

364.297745146

IUPAC Name

4-hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one

Traditional Name

4-hydroxy-3-(16-methylheptadecyl)pyran-2-one

CAS Registry Number

203300-23-6

SMILES

CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O

InChI Identifier

InChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3

InChI Key

XEKYYIHOWASTHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032093)

Cellular substructure

Membrane (HMDB: HMDB0032093)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032093)

Source

Endogenous

Endogenous (HMDB: HMDB0032093)

Plant

Plant (HMDB: HMDB0032093)

Exogenous

Food

Food (HMDB: HMDB0032093)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0014 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	8.31	ALOGPS
logP	8.14	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	110.51 m³·mol⁻¹	ChemAxon
Polarizability	46.91 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
DarkChem	[M+H]+	187.947	31661259
DarkChem	[M-H]-	195.455	31661259
DeepCCS	[M+H]+	193.916	30932474
DeepCCS	[M-H]-	191.492	30932474
DeepCCS	[M-2H]-	224.569	30932474
DeepCCS	[M+Na]+	200.259	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	204.0	32859911
AllCCS	[M+Na]+	204.7	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	204.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one	CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O	3798.4	Standard polar	33892256
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one	CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O	2760.5	Standard non polar	33892256
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one	CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O	2965.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one,1TMS,isomer #1	CC(C)CCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)C=COC1=O	2827.6	Semi standard non polar	33892256
4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one,1TBDMS,isomer #1	CC(C)CCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=COC1=O	3073.1	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 - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7950000000-141ceaccb31a65564c78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9662400000-2623b434f9123fc63a50	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 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 - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 10V, Positive-QTOF	splash10-014i-0119000000-8fea3b703c15c7e44d1c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 20V, Positive-QTOF	splash10-0pxs-4944000000-46bd63c17097b7557326	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 40V, Positive-QTOF	splash10-0a4m-9840000000-cdca58b3618197e623e0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 10V, Negative-QTOF	splash10-03di-1009000000-4e3a9bbeedab87c0e87a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 20V, Negative-QTOF	splash10-03e9-1019000000-d2bba8f17d236f23a53c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 40V, Negative-QTOF	splash10-0pbc-9024000000-d181ec78384126acd795	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 10V, Negative-QTOF	splash10-03di-0009000000-9e1403e8d9225ab8e122	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 20V, Negative-QTOF	splash10-03dl-1029000000-e49d50442f2fb7be8dc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 40V, Negative-QTOF	splash10-00kf-8129000000-a24d721849cc739eafd2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 10V, Positive-QTOF	splash10-014i-2219000000-1a0d09dd6bc9843b76ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 20V, Positive-QTOF	splash10-07mi-3926000000-6ddc950e3fe62c11c4ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 40V, Positive-QTOF	splash10-0a5c-9300000000-3b075e951e66d57d4c6a	2021-09-24	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

FDB008809

KNApSAcK ID

Not Available

Chemspider ID

30776938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86187765

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1829641

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 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one (HMDB0032093)

MOL for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

3D MOL for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

3D SDF for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

3D-SDF for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

PDB for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

3D PDB for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

SMILES for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

INCHI for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

Structure for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

3D Structure for HMDB0032093 (4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra