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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:03:29 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038720

Secondary Accession Numbers

HMDB38720

Metabolite Identification

Common Name

Dodecyl gallate

Description

Dodecyl gallate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Dodecyl gallate is an odorless tasting compound. Based on a literature review a significant number of articles have been published on Dodecyl gallate.

Structure

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

HMDB0038720
     RDKit          3D
Dodecyl gallate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.6668   -0.4145    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    0.6750   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    0.9714   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.2059   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.1636   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.6124   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    0.9604   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.1791   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.3566   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.0847    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.5955    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3582    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.1011    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.5570    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.6801    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -0.0232    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.2000    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695    1.7262    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.9577    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    1.0289    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    1.5857    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700   -0.1971    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.8982   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7165    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955   -1.4301    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -0.2933    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809   -0.3102    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    1.5911    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    0.3991   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153    1.7842   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    1.3541    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.6031   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.0722   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.6706   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    1.0497   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.0596    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.5976   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.4492   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.7457   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.2000   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.4458   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.1230   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.8561   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.3037    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.0162    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.3146   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.4146   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.3713    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2489    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.7761    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    3.4747    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280    1.1289    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.7953   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.6803   -0.3477 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  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
M  END


  Mrv0541 05061310362D          

 24 24  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    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
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038720

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

> <INCHI_KEY>
RPWFJAMTCNSJKK-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.336581975703396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.946475149666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285154439669183

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109859002482771

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890486979826

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
94.70759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038720
     RDKit          3D
Dodecyl gallate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.6668   -0.4145    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    0.6750   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    0.9714   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.2059   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.1636   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.6124   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    0.9604   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.1791   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.3566   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.0847    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.5955    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3582    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.1011    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.5570    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.6801    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -0.0232    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.2000    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695    1.7262    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.9577    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    1.0289    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    1.5857    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700   -0.1971    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.8982   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7165    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955   -1.4301    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -0.2933    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809   -0.3102    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    1.5911    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    0.3991   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153    1.7842   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    1.3541    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.6031   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.0722   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.6706   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    1.0497   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.0596    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.5976   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.4492   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.7457   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.2000   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.4458   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.1230   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.8561   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.3037    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.0162    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.3146   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.4146   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.3713    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2489    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.7761    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    3.4747    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280    1.1289    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.7953   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.6803   -0.3477 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  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.006 -16.940   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   24                                                       
CONECT   13   15   16                                                       
CONECT   14   15   17                                                       
CONECT   15   13   14   19                                                  
CONECT   16   13   18   20                                                  
CONECT   17   14   18   21                                                  
CONECT   18   16   17   22                                                  
CONECT   19   15   23   24                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038720
HETATM    1  C1  UNL     1      -7.667  -0.414   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.600   0.675  -0.123  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.182   0.971  -0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.512  -0.206  -1.184  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.118   0.164  -1.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.290   0.612  -0.461  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.895   0.960  -0.942  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.173  -0.179  -1.581  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.985  -1.357  -0.683  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.211  -1.085   0.557  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.182  -0.596   0.223  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.875  -0.358   1.546  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.183   0.101   1.435  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.215  -0.557   0.816  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.967  -1.680   0.296  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.570  -0.023   0.731  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.875   1.200   1.287  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.170   1.726   1.214  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.480   2.958   1.773  1.00  0.00           O  
HETATM   20  C17 UNL     1       8.176   1.029   0.581  1.00  0.00           C  
HETATM   21  O4  UNL     1       9.452   1.586   0.529  1.00  0.00           O  
HETATM   22  C18 UNL     1       7.870  -0.197   0.023  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.874  -0.898  -0.612  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.573  -0.716   0.100  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.696  -1.430   0.470  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.641  -0.293   1.448  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.881  -0.310   1.685  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.043   1.591   0.314  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.206   0.399  -0.990  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.215   1.784  -1.322  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.639   1.354   0.309  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.063  -0.603  -2.074  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.413  -1.072  -0.497  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.648  -0.671  -2.178  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.215   1.050  -2.308  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.291  -0.060   0.403  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.705   1.598  -0.092  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.296   1.449  -0.150  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.036   1.746  -1.732  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.172   0.200  -1.882  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.668  -0.446  -2.542  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.405  -2.123  -1.274  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.929  -1.856  -0.402  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.741  -0.304   1.174  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.138  -2.016   1.144  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.185   0.315  -0.393  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.725  -1.415  -0.293  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.927  -1.371   2.044  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.222   0.249   2.169  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.103   1.776   1.794  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.724   3.475   2.246  1.00  0.00           H  
HETATM   52  H28 UNL     1      10.228   1.129   0.082  1.00  0.00           H  
HETATM   53  H29 UNL     1       8.732  -1.795  -1.042  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.367  -1.680  -0.348  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   24
CONECT   17   18   50
CONECT   18   19   20   20
CONECT   19   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   24   24
CONECT   23   53
CONECT   24   54
END

HMDB0038720
     RDKit          3D
Dodecyl gallate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.6668   -0.4145    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    0.6750   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    0.9714   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.2059   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.1636   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.6124   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    0.9604   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.1791   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.3566   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.0847    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.5955    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3582    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.1011    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.5570    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.6801    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -0.0232    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.2000    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695    1.7262    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.9577    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    1.0289    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    1.5857    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700   -0.1971    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.8982   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7165    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955   -1.4301    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -0.2933    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809   -0.3102    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    1.5911    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    0.3991   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153    1.7842   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    1.3541    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.6031   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.0722   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.6706   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    1.0497   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.0596    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.5976   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.4492   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.7457   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.2000   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.4458   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.1230   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.8561   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.3037    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.0162    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.3146   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.4146   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.3713    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2489    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.7761    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    3.4747    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280    1.1289    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.7953   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.6803   -0.3477 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  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl gallic acid	Generator
e312	ChEMBL, HMDB
N-Dodecylgallate	ChEMBL, HMDB
Dodecyl 3	ChEMBL, HMDB
45-Trihydroxybenzoate	ChEMBL, HMDB
N-Dodecylgallic acid	Generator, HMDB
45-Trihydroxybenzoic acid	Generator, HMDB
3,4,5-Trihydroxybenzoic acid, dodecyl ester	HMDB
Antioxidant e 312	HMDB, MeSH
Antioxidant e-312	HMDB, MeSH
Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester	HMDB
Dodecyl 3,4,5-trihydroxybenzoate	HMDB
Dodecyl-3,4,5-trihydroxybenzoate	HMDB
Dodecylester kyseliny gallove	HMDB
e 312 Antioxidant	HMDB, MeSH
e-312 Antioxidant	HMDB, MeSH
Gallic acid lauryl ester	HMDB
Gallic acid, dodecyl ester	HMDB
Gallic acid, dodecyl ester (8ci)	HMDB
Gallic acid, lauryl ester	HMDB
Lauryl 3,4,5-trihydroxybenzoate	HMDB
Lauryl gallate	HMDB, MeSH
N-Dodecyl gallate	HMDB
Nipagallin la	HMDB
Progallin la	HMDB
Dodecyl 3,4,5-trihydroxybenzoic acid	Generator
Dodecyl gallate	MeSH

Chemical Formula

C₁₉H₃₀O₅

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

IUPAC Name

dodecyl 3,4,5-trihydroxybenzoate

Traditional Name

dodecyl gallate

CAS Registry Number

1166-52-5

SMILES

CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

InChI Key

RPWFJAMTCNSJKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038720)
Cell membrane (HMDB: HMDB0038720)

Source

Exogenous

Exogenous (HMDB: HMDB0038720)

Food

Food (HMDB: HMDB0038720)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0038720)

Biological role

Nutrient (HMDB: HMDB0038720)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96 - 97 °C	Not Available
Boiling Point	521.00 to 522.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.365 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5.95	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	40.34 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]+	184.824	31661259
DarkChem	[M-H]-	184.289	31661259
DeepCCS	[M+H]+	194.21	30932474
DeepCCS	[M-H]-	191.852	30932474
DeepCCS	[M-2H]-	224.86	30932474
DeepCCS	[M+Na]+	200.546	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.99 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7829 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3005.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	450.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	225.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	634.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1074.7 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	989.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1846.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	608.1 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	1838.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	661.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	526.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.8 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	32.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl gallate	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1	4129.1	Standard polar	33892256
Dodecyl gallate	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1	2875.1	Standard non polar	33892256
Dodecyl gallate	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1	2840.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl gallate,1TMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2859.7	Semi standard non polar	33892256
Dodecyl gallate,1TMS,isomer #2	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2831.8	Semi standard non polar	33892256
Dodecyl gallate,2TMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2845.6	Semi standard non polar	33892256
Dodecyl gallate,2TMS,isomer #2	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2811.3	Semi standard non polar	33892256
Dodecyl gallate,3TMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2847.5	Semi standard non polar	33892256
Dodecyl gallate,1TBDMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3127.2	Semi standard non polar	33892256
Dodecyl gallate,1TBDMS,isomer #2	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3099.5	Semi standard non polar	33892256
Dodecyl gallate,2TBDMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3360.4	Semi standard non polar	33892256
Dodecyl gallate,2TBDMS,isomer #2	CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3339.1	Semi standard non polar	33892256
Dodecyl gallate,3TBDMS,isomer #1	CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3599.0	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 - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-9013bee22d2a1fdc9d3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl gallate GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3509030000-cb7cdef137b66db314a2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-7900000000-0334d0ae657fe7968577	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 90V, Negative-QTOF	splash10-00bl-1900000000-c75b103603964ff92d16	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 45V, Negative-QTOF	splash10-00n0-0902000000-9eb3ea566e2af2d8f02e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 30V, Negative-QTOF	splash10-000i-0109000000-1a8b29cb1a5b44dc668d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 60V, Negative-QTOF	splash10-004i-1900000000-21a606b5cf7421bf55b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 75V, Negative-QTOF	splash10-004u-1900000000-8ddf1c337724ccbd2e8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 15V, Negative-QTOF	splash10-000i-0009000000-a8b8ed9c0d32ae5fc67d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF	splash10-0kor-2900000000-0ad35223844ad4951a9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF	splash10-00di-1900000000-d2726bca801f8d80a5bb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF	splash10-0a4i-7900000000-0fbf82065c40043f0a76	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF	splash10-000i-0809000000-a3a58dc1d8786e45ce7e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF	splash10-0gb9-2901000000-a342311eb37e141f86c3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF	splash10-0ufu-6900000000-e12d41892d4cb94b7a6f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOF	splash10-000i-0509000000-687996dac26277881689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOF	splash10-014i-0901000000-bc406fe60c5bff1a949c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOF	splash10-0fvi-1900000000-05609974eb3171d1882e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF	splash10-000i-0609000000-bf01634fdf350b948361	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF	splash10-0w2i-4943000000-736a1e240f148fe12630	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF	splash10-0zfu-9700000000-67a08a377c74810122f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOF	splash10-000i-0109000000-11f811352a9955dfb08a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOF	splash10-000i-0609000000-2a9cb72c4e25b2273e50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOF	splash10-004i-3900000000-f2a5f958df648a8596e2	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

FDB018128

KNApSAcK ID

Not Available

Chemspider ID

13777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dodecyl gallate

METLIN ID

Not Available

PubChem Compound

14425

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1254561

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 Dodecyl gallate (HMDB0038720)

MOL for HMDB0038720 (Dodecyl gallate)

3D MOL for HMDB0038720 (Dodecyl gallate)

3D SDF for HMDB0038720 (Dodecyl gallate)

3D-SDF for HMDB0038720 (Dodecyl gallate)

PDB for HMDB0038720 (Dodecyl gallate)

3D PDB for HMDB0038720 (Dodecyl gallate)

SMILES for HMDB0038720 (Dodecyl gallate)

INCHI for HMDB0038720 (Dodecyl gallate)

Structure for HMDB0038720 (Dodecyl gallate)

3D Structure for HMDB0038720 (Dodecyl gallate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra