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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:28:20 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035477

Secondary Accession Numbers

HMDB35477

Metabolite Identification

Common Name

Tridecyl phloretate

Description

Tridecyl phloretate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Tridecyl phloretate.

Structure

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

HMDB0035477
     RDKit          3D
Tridecyl phloretate
 61 61  0  0  0  0  0  0  0  0999 V2000
   -7.3055    1.8586    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    2.6463    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.6275    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.7981   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -0.2058   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.0670   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.0526   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -3.1255   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -2.8853    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0832    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4638    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -2.4091   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.7972   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.9405   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.6005   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.0392   -1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.2813    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.4837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    1.3579    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.7699    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013    1.5897    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    2.9641    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    3.7814    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    3.5009    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    2.7221   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    1.6468   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152    0.8733    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    2.4119    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547    3.2681   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    3.2282    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    2.1352    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    0.9750    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.2784   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.4824   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.7556    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.3876   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.5469   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3885   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4574   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.5395   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -3.9607   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -3.6908   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.9778    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -2.6893    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -2.0061    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.9765    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.4908    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.8063    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.9905   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3333   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.6982   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -3.8569   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.2478    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.1562    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.9423   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.5379   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -0.3161    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.1457    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    4.7817    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    4.5771    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.1326   -0.6765 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  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
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
M  END


  Mrv0541 05061308292D          

 25 25  0  0  0  0            999 V2000
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    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
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    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
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    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
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-25-22(24)18-15-20-13-16-21(23)17-14-20/h13-14,16-17,23H,2-12,15,18-19H2,1H3

> <INCHI_KEY>
LMHWNJAOHBYRNG-UHFFFAOYSA-N

> <FORMULA>
C22H36O3

> <MOLECULAR_WEIGHT>
348.5194

> <EXACT_MASS>
348.266445018

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.631482453886555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridecyl 3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.222908504333334

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50523553064809

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958297993451578

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
103.99919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridecyl 3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035477
     RDKit          3D
Tridecyl phloretate
 61 61  0  0  0  0  0  0  0  0999 V2000
   -7.3055    1.8586    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    2.6463    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.6275    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.7981   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -0.2058   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.0670   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.0526   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -3.1255   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -2.8853    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0832    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4638    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -2.4091   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.7972   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.9405   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.6005   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.0392   -1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.2813    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.4837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    1.3579    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.7699    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013    1.5897    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    2.9641    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    3.7814    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    3.5009    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    2.7221   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    1.6468   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152    0.8733    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    2.4119    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547    3.2681   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    3.2282    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    2.1352    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    0.9750    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.2784   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.4824   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.7556    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.3876   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.5469   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3885   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4574   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.5395   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -3.9607   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -3.6908   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.9778    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -2.6893    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -2.0061    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.9765    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.4908    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.8063    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.9905   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3333   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.6982   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -3.8569   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.2478    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.1562    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.9423   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.5379   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -0.3161    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.1457    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    4.7817    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    4.5771    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.1326   -0.6765 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  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
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 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     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  21.560   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  16.940   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  19.250   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   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   20                                                       
CONECT   15   18   20                                                       
CONECT   16   13   21                                                       
CONECT   17   14   21                                                       
CONECT   18   15   22                                                       
CONECT   19   12   25                                                       
CONECT   20   13   14   15                                                  
CONECT   21   16   17   23                                                  
CONECT   22   18   24   25                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0035477
HETATM    1  C1  UNL     1      -7.306   1.859   0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.992   2.646   0.755  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.871   1.627   0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.021   0.798  -0.573  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.861  -0.206  -0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.920  -1.067  -1.779  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.822  -2.053  -1.899  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.652  -3.126  -0.917  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.386  -2.885   0.493  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.266  -2.083   0.977  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.135  -2.464   0.681  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.491  -2.409  -0.751  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.950  -2.797  -0.991  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.816  -1.940  -0.305  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.908  -0.601  -0.530  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.207  -0.039  -1.390  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.855   0.281   0.240  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.074   0.484  -0.663  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.006   1.358   0.114  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.941   0.770   0.943  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.801   1.590   1.659  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.741   2.964   1.560  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.623   3.781   2.295  1.00  0.00           O  
HETATM   24  C21 UNL     1       6.788   3.501   0.717  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.914   2.722  -0.013  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.608   1.647  -0.253  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.115   0.873   1.276  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.087   2.412   1.329  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.955   3.268  -0.142  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.873   3.228   1.679  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.889   2.135   0.617  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.896   0.975   1.592  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.985   0.278  -0.532  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.960   1.482  -1.433  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.931  -0.756   0.348  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.906   0.388  -0.638  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.939  -1.547  -1.903  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.860  -0.389  -2.680  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.869  -1.457  -2.058  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.953  -2.539  -2.938  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.023  -3.961  -1.321  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.706  -3.691  -0.944  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.117  -3.978   0.906  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.299  -2.689   1.138  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.312  -2.006   2.128  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.431  -0.977   0.712  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.390  -3.491   1.057  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.873  -1.806   1.228  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.081  -2.991  -1.460  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.360  -1.333  -1.077  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.177  -2.698  -2.090  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.112  -3.857  -0.739  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.344   1.248   0.408  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.124  -0.156   1.204  1.00  0.00           H  
HETATM   55  H30 UNL     1       4.750   0.942  -1.599  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.521  -0.538  -0.820  1.00  0.00           H  
HETATM   57  H32 UNL     1       7.009  -0.316   1.040  1.00  0.00           H  
HETATM   58  H33 UNL     1       8.556   1.146   2.327  1.00  0.00           H  
HETATM   59  H34 UNL     1       8.536   4.782   2.185  1.00  0.00           H  
HETATM   60  H35 UNL     1       6.728   4.577   0.628  1.00  0.00           H  
HETATM   61  H36 UNL     1       5.162   3.133  -0.676  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
CONECT   15   16   16   17
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   20   25
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   24
CONECT   23   59
CONECT   24   25   25   60
CONECT   25   61
END

HMDB0035477
     RDKit          3D
Tridecyl phloretate
 61 61  0  0  0  0  0  0  0  0999 V2000
   -7.3055    1.8586    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    2.6463    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.6275    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.7981   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -0.2058   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.0670   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.0526   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -3.1255   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -2.8853    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0832    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4638    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -2.4091   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.7972   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.9405   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.6005   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.0392   -1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.2813    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.4837   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    1.3579    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    0.7699    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013    1.5897    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    2.9641    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    3.7814    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    3.5009    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    2.7221   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    1.6468   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152    0.8733    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    2.4119    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547    3.2681   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    3.2282    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    2.1352    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    0.9750    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.2784   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.4824   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.7556    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.3876   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.5469   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3885   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4574   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.5395   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -3.9607   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -3.6908   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.9778    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -2.6893    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -2.0061    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.9765    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.4908    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.8063    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.9905   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3333   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.6982   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -3.8569   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.2478    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.1562    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.9423   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.5379   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -0.3161    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.1457    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    4.7817    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    4.5771    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.1326   -0.6765 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  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
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 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
Tridecyl phloretic acid	Generator
Tridecyl 3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₂₂H₃₆O₃

Average Molecular Weight

348.5194

Monoisotopic Molecular Weight

348.266445018

IUPAC Name

tridecyl 3-(4-hydroxyphenyl)propanoate

Traditional Name

tridecyl 3-(4-hydroxyphenyl)propanoate

CAS Registry Number

232262-50-9

SMILES

CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-25-22(24)18-15-20-13-16-21(23)17-14-20/h13-14,16-17,23H,2-12,15,18-19H2,1H3

InChI Key

LMHWNJAOHBYRNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035477)
Cell membrane (HMDB: HMDB0035477)

Biofluid or Excreta

Urine (HMDB: HMDB0035477)

Cellular substructure

Extracellular (HMDB: HMDB0035477)
Membrane (HMDB: HMDB0035477)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035477)

Source

Endogenous

Endogenous (HMDB: HMDB0035477)

Plant

Plant (HMDB: HMDB0035477)

Animal

Animal (HMDB: HMDB0035477)

Exogenous

Food

Food (HMDB: HMDB0035477)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035477)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035477)

Cellular process

Cell signaling (HMDB: HMDB0035477)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035477)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035477)

Nutrient

Nutrient (HMDB: HMDB0035477)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035477)

Emulsifier (HMDB: HMDB0035477)

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	0.00022 g/L	ALOGPS
logP	7.62	ALOGPS
logP	7.22	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-6	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	104 m³·mol⁻¹	ChemAxon
Polarizability	44.63 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]+	189.365	31661259
DarkChem	[M-H]-	189.59	31661259
DeepCCS	[M+H]+	194.801	30932474
DeepCCS	[M-H]-	192.425	30932474
DeepCCS	[M-2H]-	225.457	30932474
DeepCCS	[M+Na]+	201.144	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridecyl phloretate	CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1	3994.3	Standard polar	33892256
Tridecyl phloretate	CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1	2645.7	Standard non polar	33892256
Tridecyl phloretate	CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1	2800.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tridecyl phloretate,1TMS,isomer #1	CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O[Si](C)(C)C)C=C1	2794.7	Semi standard non polar	33892256
Tridecyl phloretate,1TBDMS,isomer #1	CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3073.3	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 - Tridecyl phloretate GC-MS (Non-derivatized) - 70eV, Positive	splash10-059t-1910000000-1e28b47758cb7af2b2c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecyl phloretate GC-MS (1 TMS) - 70eV, Positive	splash10-05ec-2911000000-d4e8e275fe3b325f644e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecyl phloretate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridecyl phloretate 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 - Tridecyl phloretate 10V, Positive-QTOF	splash10-0002-0908000000-a96b575f90b1842f495e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 20V, Positive-QTOF	splash10-001j-2900000000-9b58a7ec7396b9911084	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 40V, Positive-QTOF	splash10-054p-6900000000-c49016aa67335987c66e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 10V, Negative-QTOF	splash10-0002-0906000000-299c1ed9391bd21dd262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 20V, Negative-QTOF	splash10-00kb-0901000000-ddf2878c26567e8e9a13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 40V, Negative-QTOF	splash10-05mn-5900000000-2fb0c02fbf7537e43134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 10V, Negative-QTOF	splash10-0002-0309000000-fb492364923ef688ed12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 20V, Negative-QTOF	splash10-052b-4907000000-6c5ce2407c57de387a68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 40V, Negative-QTOF	splash10-014l-6900000000-c30510dd2061802f7369	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 10V, Positive-QTOF	splash10-0002-0907000000-e0e4fb13dd7a144755c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 20V, Positive-QTOF	splash10-0aba-3903000000-487bf6c184df3eff53f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridecyl phloretate 40V, Positive-QTOF	splash10-0a4l-9600000000-9d80dfaedf420d6250b0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014162

KNApSAcK ID

Not Available

Chemspider ID

30777089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751775

PDB ID

Not Available

ChEBI ID

171878

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

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

Showing metabocard for Tridecyl phloretate (HMDB0035477)

MOL for HMDB0035477 (Tridecyl phloretate)

3D MOL for HMDB0035477 (Tridecyl phloretate)

3D SDF for HMDB0035477 (Tridecyl phloretate)

3D-SDF for HMDB0035477 (Tridecyl phloretate)

PDB for HMDB0035477 (Tridecyl phloretate)

3D PDB for HMDB0035477 (Tridecyl phloretate)

SMILES for HMDB0035477 (Tridecyl phloretate)

INCHI for HMDB0035477 (Tridecyl phloretate)

Structure for HMDB0035477 (Tridecyl phloretate)

3D Structure for HMDB0035477 (Tridecyl phloretate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra