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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:00:32 UTC

Update Date

2021-09-26 22:54:43 UTC

HMDB ID

HMDB0245965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Palmitoylcatechin

Description

3-Palmitoylcatechin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on 3-Palmitoylcatechin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-palmitoylcatechin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Palmitoylcatechin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101002D          

 38 40  0  0  0  0            999 V2000
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END

HMDB0245965
     RDKit          3D
3-Palmitoylcatechin
 82 84  0  0  0  0  0  0  0  0999 V2000
    7.1625   -1.9889    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   -2.0663    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 54  1  0
  8 55  1  0
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 27 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 35 80  1  0
 37 81  1  0
 38 82  1  0
M  END


  Mrv1652309112101002D          

 38 40  0  0  0  0            999 V2000
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245965

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(36)37-29-21-24-26(34)19-23(32)20-28(24)38-31(29)22-16-17-25(33)27(35)18-22/h16-20,29,31-35H,2-15,21H2,1H3

> <INCHI_KEY>
HZXGLEQMLNKLOA-UHFFFAOYSA-N

> <FORMULA>
C31H44O7

> <MOLECULAR_WEIGHT>
528.686

> <EXACT_MASS>
528.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.44456817631473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl hexadecanoate

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
8.716160917666668

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.436318208932397

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845786075135457

> <JCHEM_PKA_STRONGEST_BASIC>
-4.920310449004749

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
147.5911

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245965
     RDKit          3D
3-Palmitoylcatechin
 82 84  0  0  0  0  0  0  0  0999 V2000
    7.1625   -1.9889    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   -2.0663    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -2.3646   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.4221   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -0.7406   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3648   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    0.7964   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.9142   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.5725    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.7457    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1411    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.0105    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.5461    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.5473    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5665   -3.0608   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -2.5202   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -1.9901   -1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.9044   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.2451   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    1.0765    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    2.1324    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9795   -2.9143    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8937   -1.9076   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.4960   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5119    1.2372   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.2892   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -0.0672   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.1105   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.0692   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.8768   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.6510    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    1.4394    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    2.4302    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    3.5989    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    3.9996    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    3.5161   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.6423    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.1739    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    2.7716   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    3.4446    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.2622    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    2.0510   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.1397   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.6915   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -2.2990   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.2502    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -2.8196    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -3.4119    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594   -3.9992    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0857   -3.4686    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -3.0637   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.7168   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.8867    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    2.7697    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802    3.6931    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    1.2398   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2412   -0.1452   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 10  1  0
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 14 15  1  0
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 16 17  2  0
 16 18  1  0
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 24 25  2  0
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 29 30  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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 36 37  1  0
 36 38  2  0
 30 19  1  0
 38 31  1  0
 28 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
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 35 80  1  0
 37 81  1  0
 38 82  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -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  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670 -26.950   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338 -25.410   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.672 -15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337 -15.400   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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   19   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   24                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0245965
HETATM    1  C1  UNL     1       7.162  -1.989   1.215  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.591  -2.066   0.778  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.793  -2.365  -0.642  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.518  -1.422  -1.704  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.271  -0.741  -1.950  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.787   0.365  -1.080  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.431   0.796  -1.652  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.807   1.914  -0.882  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.544   1.572   0.567  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.907   2.746   1.295  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.598   3.141   0.683  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.576   2.010   0.708  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.328   2.546   0.065  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.804   1.547   0.012  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.359   0.358  -0.775  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.450  -0.677  -0.867  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.208  -1.745  -1.476  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.685  -0.496  -0.316  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.743  -1.415  -0.363  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.129  -1.964   0.967  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.496  -2.523   0.999  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.976  -3.050   2.181  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.187  -3.050   3.318  1.00  0.00           O  
HETATM   24  C21 UNL     1      -7.249  -3.579   2.229  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.051  -3.587   1.106  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.343  -4.131   1.177  1.00  0.00           O  
HETATM   27  C23 UNL     1      -7.566  -3.061  -0.069  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.276  -2.520  -0.134  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.790  -1.990  -1.320  1.00  0.00           O  
HETATM   30  C25 UNL     1      -4.867  -0.904  -1.199  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.601   0.245  -0.677  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.174   1.076   0.306  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.975   2.132   0.705  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.208   2.398   0.153  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.979   3.485   0.599  1.00  0.00           O  
HETATM   36  C30 UNL     1      -7.632   1.548  -0.845  1.00  0.00           C  
HETATM   37  O7  UNL     1      -8.881   1.811  -1.409  1.00  0.00           O  
HETATM   38  C31 UNL     1      -6.853   0.491  -1.258  1.00  0.00           C  
HETATM   39  H1  UNL     1       6.980  -2.914   1.850  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.907  -1.092   1.807  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.502  -2.048   0.339  1.00  0.00           H  
HETATM   42  H4  UNL     1       9.043  -1.049   1.061  1.00  0.00           H  
HETATM   43  H5  UNL     1       9.174  -2.751   1.460  1.00  0.00           H  
HETATM   44  H6  UNL     1       9.884  -2.793  -0.788  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.247  -3.388  -0.866  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.379  -0.603  -1.660  1.00  0.00           H  
HETATM   47  H9  UNL     1       8.894  -1.908  -2.716  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.420  -1.496  -1.972  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.303  -0.316  -3.020  1.00  0.00           H  
HETATM   50  H12 UNL     1       7.512   1.237  -1.311  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.796   0.289  -0.030  1.00  0.00           H  
HETATM   52  H14 UNL     1       4.744  -0.067  -1.651  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.644   1.111  -2.693  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.786   2.069  -1.340  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.322   2.877  -0.997  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.975   0.651   0.683  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.538   1.439   1.058  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.775   2.430   2.342  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.588   3.599   1.218  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.198   4.000   1.268  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.759   3.516  -0.341  1.00  0.00           H  
HETATM   62  H24 UNL     1       1.414   1.642   1.727  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.011   1.174   0.125  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.594   2.772  -1.000  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.045   3.445   0.573  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.141   1.262   1.033  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.634   2.051  -0.537  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.518  -0.140  -0.284  1.00  0.00           H  
HETATM   69  H31 UNL     1      -0.028   0.691  -1.777  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.327  -2.299  -0.941  1.00  0.00           H  
HETATM   71  H33 UNL     1      -4.052  -1.250   1.811  1.00  0.00           H  
HETATM   72  H34 UNL     1      -3.455  -2.820   1.277  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.470  -3.412   4.197  1.00  0.00           H  
HETATM   74  H36 UNL     1      -7.659  -3.999   3.134  1.00  0.00           H  
HETATM   75  H37 UNL     1     -10.086  -3.469   1.434  1.00  0.00           H  
HETATM   76  H38 UNL     1      -8.179  -3.064  -0.941  1.00  0.00           H  
HETATM   77  H39 UNL     1      -4.448  -0.717  -2.222  1.00  0.00           H  
HETATM   78  H40 UNL     1      -4.207   0.887   0.754  1.00  0.00           H  
HETATM   79  H41 UNL     1      -5.606   2.770   1.487  1.00  0.00           H  
HETATM   80  H42 UNL     1      -8.880   3.693   0.207  1.00  0.00           H  
HETATM   81  H43 UNL     1      -9.279   1.240  -2.152  1.00  0.00           H  
HETATM   82  H44 UNL     1      -7.241  -0.145  -2.051  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   30   70
CONECT   20   21   71   72
CONECT   21   22   22   28
CONECT   22   23   24
CONECT   23   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75
CONECT   27   28   28   76
CONECT   28   29
CONECT   29   30
CONECT   30   31   77
CONECT   31   32   32   38
CONECT   32   33   78
CONECT   33   34   34   79
CONECT   34   35   36
CONECT   35   80
CONECT   36   37   38   38
CONECT   37   81
CONECT   38   82
END

HMDB0245965
     RDKit          3D
3-Palmitoylcatechin
 82 84  0  0  0  0  0  0  0  0999 V2000
    7.1625   -1.9889    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   -2.0663    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -2.3646   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.4221   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -0.7406   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3648   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    0.7964   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.9142   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.5725    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.7457    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1411    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.0105    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.5461    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.5473    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.3576   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.6771   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7454   -1.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.4964   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.4145   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -1.9639    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -2.5234    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763   -3.0501    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -3.0503    3.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494   -3.5788    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508   -3.5873    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3434   -4.1306    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5665   -3.0608   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -2.5202   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -1.9901   -1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.9044   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.2451   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    1.0765    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    2.1324    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081    2.3979    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9788    3.4854    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    1.5477   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8808    1.8112   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528    0.4913   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -2.9143    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -1.0917    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -2.0483    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -1.0486    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -2.7511    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845   -2.7926   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471   -3.3881   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787   -0.6026   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937   -1.9076   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.4960   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -0.3160   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.2372   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.2892   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -0.0672   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.1105   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.0692   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    2.8768   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.6510    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    1.4394    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    2.4302    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    3.5989    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    3.9996    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    3.5161   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.6423    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.1739    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    2.7716   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    3.4446    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.2622    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    2.0510   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.1397   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.6915   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -2.2990   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.2502    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -2.8196    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -3.4119    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594   -3.9992    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0857   -3.4686    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -3.0637   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.7168   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.8867    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    2.7697    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802    3.6931    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    1.2398   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2412   -0.1452   -2.0506 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 30 19  1  0
 38 31  1  0
 28 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 35 80  1  0
 37 81  1  0
 38 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₇

Average Molecular Weight

528.686

Monoisotopic Molecular Weight

528.308703757

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl hexadecanoate

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C31H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(36)37-29-21-24-26(34)19-23(32)20-28(24)38-31(29)22-16-17-25(33)27(35)18-22/h16-20,29,31-35H,2-15,21H2,1H3

InChI Key

HZXGLEQMLNKLOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	7.14	ALOGPS
logP	8.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	147.59 m³·mol⁻¹	ChemAxon
Polarizability	62.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.998	30932474
DeepCCS	[M-H]-	226.64	30932474
DeepCCS	[M-2H]-	259.851	30932474
DeepCCS	[M+Na]+	236.356	30932474
AllCCS	[M+H]+	228.9	32859911
AllCCS	[M+H-H2O]+	227.6	32859911
AllCCS	[M+NH4]+	230.1	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	225.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.6033 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3659.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	760.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1309.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1048.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	177.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2217.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	785.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2176.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	803.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	596.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Palmitoylcatechin	CCCCCCCCCCCCCCCC(=O)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1	5596.5	Standard polar	33892256
3-Palmitoylcatechin	CCCCCCCCCCCCCCCC(=O)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1	4178.8	Standard non polar	33892256
3-Palmitoylcatechin	CCCCCCCCCCCCCCCC(=O)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1	4569.6	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-Palmitoylcatechin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Palmitoylcatechin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Palmitoylcatechin 10V, Positive-QTOF	splash10-004i-0050190000-901b4aab5223a9439eca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoylcatechin 20V, Positive-QTOF	splash10-00b9-0390130000-040243997bcfbd2e5fd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoylcatechin 40V, Positive-QTOF	splash10-00bc-2790310000-25a7812153014377e580	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoylcatechin 10V, Negative-QTOF	splash10-00b9-0060090000-cee8d807d51728668e27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoylcatechin 20V, Negative-QTOF	splash10-00b9-0090130000-fa5e496c0a879aa87412	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoylcatechin 40V, Negative-QTOF	splash10-059i-1591310000-7b5a35dbb5603053c565	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8182726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10007146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Palmitoylcatechin (HMDB0245965)

MOL for HMDB0245965 (3-Palmitoylcatechin)

3D MOL for HMDB0245965 (3-Palmitoylcatechin)

3D SDF for HMDB0245965 (3-Palmitoylcatechin)

3D-SDF for HMDB0245965 (3-Palmitoylcatechin)

PDB for HMDB0245965 (3-Palmitoylcatechin)

3D PDB for HMDB0245965 (3-Palmitoylcatechin)

SMILES for HMDB0245965 (3-Palmitoylcatechin)

INCHI for HMDB0245965 (3-Palmitoylcatechin)

Structure for HMDB0245965 (3-Palmitoylcatechin)

3D Structure for HMDB0245965 (3-Palmitoylcatechin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra