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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:38:43 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033872

Secondary Accession Numbers

HMDB33872

Metabolite Identification

Common Name

3-Pentadecylphenol

Description

3-Pentadecylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 3-Pentadecylphenol has been detected, but not quantified in, nuts. This could make 3-pentadecylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pentadecylphenol.

Structure

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

HMDB0033872
     RDKit          3D
3-Pentadecylphenol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -5.2190   -0.9094    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.3628    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -0.3014    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.9625    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.7367   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.1996   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.0145   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.2160   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.9242   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.0751   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3740   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.6641    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.9787   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.9985    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5114    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -0.3205    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.9682    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.0380    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.7888    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.5039    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    0.2837    1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.5364    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -0.6790    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.7502    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -0.0555    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -1.7734    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -2.2239    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.0467    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.6935   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    1.6477   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.5039    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.0515    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.6399   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.9128   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.7836   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.8258   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -0.4222   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.8107   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.8895   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.8533   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.5568   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.2325   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.0270   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.5889   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.2993   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6062   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.4141    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0189   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.2980   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -2.2288   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.9762    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.2414    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -2.3179    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.1796    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0445    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.6532    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634   -0.5960    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -1.5431    1.8753 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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
M  END

  Mrv0541 05061307252D          

 22 22  0  0  0  0            999 V2000
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033872

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

> <INCHI_KEY>
PTFIPECGHSYQNR-UHFFFAOYSA-N

> <FORMULA>
C21H36O

> <MOLECULAR_WEIGHT>
304.5099

> <EXACT_MASS>
304.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.262136037264895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-pentadecylphenol

> <ALOGPS_LOGP>
8.94

> <JCHEM_LOGP>
8.407063193666666

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105147601686587

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478421324745654

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.4941

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 3-pentadecyl-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033872
     RDKit          3D
3-Pentadecylphenol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -5.2190   -0.9094    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.3628    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -0.3014    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.9625    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.7367   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.1996   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.0145   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.2160   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.9242   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.0751   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3740   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.6641    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.9787   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.9985    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5114    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -0.3205    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.9682    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.0380    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.7888    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.5039    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    0.2837    1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.5364    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -0.6790    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.7502    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -0.0555    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -1.7734    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -2.2239    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.0467    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.6935   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    1.6477   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.5039    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.0515    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.6399   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.9128   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.7836   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.8258   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -0.4222   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.8107   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.8895   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.8533   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.5568   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.2325   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.0270   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.5889   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.2993   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6062   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.4141    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0189   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.2980   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -2.2288   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.9762    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.2414    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -2.3179    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.1796    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0445    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.6532    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634   -0.5960    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -1.5431    1.8753 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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  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      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.677  -5.390   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   20                                                       
CONECT   17   15   20                                                       
CONECT   18   15   21                                                       
CONECT   19   20   21                                                       
CONECT   20   16   17   19                                                  
CONECT   21   18   19   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0033872
HETATM    1  C1  UNL     1      -5.219  -0.909   2.417  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.391  -1.363   1.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.040  -0.301   0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.238   0.962   0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.849   0.737  -0.472  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.908   0.200  -1.878  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.515  -0.015  -2.395  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.667   1.216  -2.453  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.285   0.924  -2.992  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.470  -0.075  -2.146  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.665   0.374  -0.745  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.419  -0.664   0.077  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.775  -0.979  -0.433  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.442  -1.998   0.447  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.674  -1.511   1.853  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.582  -0.321   1.777  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.117   0.968   1.682  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.017   2.038   1.609  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.375   1.789   1.635  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.855   0.504   1.730  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.210   0.284   1.754  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.966  -0.536   1.801  1.00  0.00           C  
HETATM   23  H1  UNL     1      -6.226  -0.679   2.820  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.767  -1.750   2.993  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.538  -0.056   2.529  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.469  -1.773   0.547  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.116  -2.224   1.024  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.006  -0.047   0.652  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.186  -0.693  -0.863  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.752   1.648  -0.623  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.201   1.504   1.056  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.352  -0.052   0.147  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.244   1.640  -0.406  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.405   0.913  -2.574  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.422  -0.784  -1.878  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.071  -0.826  -1.782  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.567  -0.422  -3.436  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.611   1.811  -1.543  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.145   1.890  -3.226  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.318   1.853  -3.034  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.390   0.557  -4.031  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.486  -0.233  -2.605  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.091  -1.027  -2.164  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.261   0.589  -0.198  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.285   1.299  -0.693  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.793  -1.606  -0.056  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.432  -0.414   1.133  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.364  -0.019  -0.447  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.764  -1.298  -1.497  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.426  -2.229  -0.062  1.00  0.00           H  
HETATM   51  H29 UNL     1       2.908  -2.976   0.431  1.00  0.00           H  
HETATM   52  H30 UNL     1       2.723  -1.241   2.341  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.155  -2.318   2.465  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.051   1.180   1.664  1.00  0.00           H  
HETATM   55  H33 UNL     1       4.648   3.045   1.534  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.047   2.653   1.576  1.00  0.00           H  
HETATM   57  H35 UNL     1       8.663  -0.596   1.820  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.300  -1.543   1.875  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   17   22
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   56
CONECT   20   21   22   22
CONECT   21   57
CONECT   22   58
END

HMDB0033872
     RDKit          3D
3-Pentadecylphenol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -5.2190   -0.9094    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.3628    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -0.3014    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    0.9625    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.7367   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.1996   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.0145   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.2160   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.9242   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.0751   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.3740   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.6641    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.9787   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.9985    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5114    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -0.3205    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.9682    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.0380    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.7888    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.5039    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    0.2837    1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.5364    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -0.6790    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.7502    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -0.0555    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -1.7734    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -2.2239    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.0467    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.6935   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    1.6477   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    1.5039    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.0515    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.6399   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.9128   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.7836   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.8258   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -0.4222   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.8107   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.8895   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.8533   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.5568   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.2325   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.0270   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.5889   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.2993   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6062   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.4141    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0189   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.2980   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -2.2288   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.9762    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.2414    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -2.3179    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.1796    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0445    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.6532    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634   -0.5960    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -1.5431    1.8753 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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Pentadecyl-phenol	ChEMBL, HMDB
3-Pentadecyl phenol	ChEMBL, HMDB
5-Pentadecylphenol	ChEMBL, HMDB
1-Hydroxy-3-pentadecylbenzene	HMDB
2-Deoxy-urushiol I	HMDB
3-N-Pentadecylphenol	HMDB
Anacardol?	HMDB
Cardanol C15:0	HMDB
Cardolite NC-507	HMDB
Cyclogallipharaol	HMDB
Cyclogallipharol	HMDB
Hydrocardanol	HMDB
Hydroginkgol	HMDB
m-Pentadecylphenol	HMDB
Phenol, m-pentadecyl- (8ci)	HMDB
tetrahydro-Anacardol	HMDB
Tetrahydroanacardol	HMDB

Chemical Formula

C₂₁H₃₆O

Average Molecular Weight

304.5099

Monoisotopic Molecular Weight

304.276615774

IUPAC Name

3-pentadecylphenol

Traditional Name

phenol, 3-pentadecyl-

CAS Registry Number

501-24-6

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

InChI Key

PTFIPECGHSYQNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033872)
Cell membrane (HMDB: HMDB0033872)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033872)

Source

Exogenous

Exogenous (HMDB: HMDB0033872)

Food

Food (HMDB: HMDB0033872)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0033872)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033872)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	54.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.001 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	3.6e-05 g/L	ALOGPS
logP	8.94	ALOGPS
logP	8.41	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	41.26 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]+	181.07	31661259
DarkChem	[M-H]-	183.711	31661259
DeepCCS	[M+H]+	182.86	30932474
DeepCCS	[M-H]-	179.589	30932474
DeepCCS	[M-2H]-	214.465	30932474
DeepCCS	[M+Na]+	190.755	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pentadecylphenol	CCCCCCCCCCCCCCCC1=CC(O)=CC=C1	3320.1	Standard polar	33892256
3-Pentadecylphenol	CCCCCCCCCCCCCCCC1=CC(O)=CC=C1	2457.8	Standard non polar	33892256
3-Pentadecylphenol	CCCCCCCCCCCCCCCC1=CC(O)=CC=C1	2527.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pentadecylphenol,1TMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1	2478.6	Semi standard non polar	33892256
3-Pentadecylphenol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	2734.1	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 - 3-Pentadecylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-6930000000-6ec30dd35ffe1caccdea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pentadecylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-03di-9746000000-1f245ad0ce5ea087ce93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pentadecylphenol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Pentadecylphenol DI-ESI-qTof , Negative-QTOF	splash10-0udi-0509000000-97901704cab6b92153dd	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 10V, Positive-QTOF	splash10-0a4i-0119000000-b4af0b70182ac2ec755f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 20V, Positive-QTOF	splash10-0a4i-4943000000-d12ff4ba1d1a3c6b7d86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 40V, Positive-QTOF	splash10-052f-9630000000-8420a263ac217e9acae4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 10V, Negative-QTOF	splash10-0udi-0009000000-98b0df779e77d9c8ae2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 20V, Negative-QTOF	splash10-0udi-0019000000-4a2a9ec9c00bddef2558	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 40V, Negative-QTOF	splash10-0m53-4591000000-3c7bfeb1e812e4665327	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 10V, Negative-QTOF	splash10-0udi-0009000000-bbf2656d78756c114175	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 20V, Negative-QTOF	splash10-0udi-0009000000-196dcdab3080f5a403c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 40V, Negative-QTOF	splash10-0a4i-2941000000-fead723afc4fe867a5e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 10V, Positive-QTOF	splash10-0a4i-1119000000-7de8668793bc8eedfb3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 20V, Positive-QTOF	splash10-0a4i-9435000000-237e5599f5087ea6e0a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pentadecylphenol 40V, Positive-QTOF	splash10-052f-9200000000-1be36552477dec995b2a	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

FDB012063

KNApSAcK ID

C00054117

Chemspider ID

61454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1192801

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 3-Pentadecylphenol (HMDB0033872)

MOL for HMDB0033872 (3-Pentadecylphenol)

3D MOL for HMDB0033872 (3-Pentadecylphenol)

3D SDF for HMDB0033872 (3-Pentadecylphenol)

3D-SDF for HMDB0033872 (3-Pentadecylphenol)

PDB for HMDB0033872 (3-Pentadecylphenol)

3D PDB for HMDB0033872 (3-Pentadecylphenol)

SMILES for HMDB0033872 (3-Pentadecylphenol)

INCHI for HMDB0033872 (3-Pentadecylphenol)

Structure for HMDB0033872 (3-Pentadecylphenol)

3D Structure for HMDB0033872 (3-Pentadecylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra