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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:45:59 UTC

Update Date

2021-09-23 22:46:00 UTC

HMDB ID

HMDB0303032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Diferuloylglycerol

Description

1,3-diferuloylglycerol belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1,3-diferuloylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,3-diferuloylglycerol can be found in common wheat, which makes 1,3-diferuloylglycerol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004171523222D          

 32 33  0  0  0  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 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
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
  5 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303032
     RDKit          3D
1,3-Diferuloylglycerol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -7.7950    0.9513   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969   -0.1344   -1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846   -0.9110   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -0.5930    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -1.3102    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -1.1761    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6739    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.0390    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.1840   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    0.4351    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    1.0895   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.4410   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.0827   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1444   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.3041   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.0534    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    1.5833    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.1884    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.5956    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    0.6929    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.4067    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    1.4856    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510    0.8354    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3293    0.9290    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    0.1068   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -0.5329   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -1.2910   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.0650   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -2.3896    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547   -2.6835    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7155   -1.9597    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9652   -2.2900   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    1.4749   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    1.6384   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    0.5550   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    0.2778   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -1.5971    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.7610    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.0448   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4092   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    2.1197    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.4607   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.5034   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -0.3801    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.7861    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0151   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.9209    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    2.0621    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847    1.4447    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -1.8713   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.6034   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -1.9975   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.4905   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -2.9957    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021   -3.5376    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4619   -3.0613    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
M  END


  Mrv1533004171523222D          

 32 33  0  0  0  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 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
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
  5 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303032

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)OCC(O)COC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3

> <INCHI_KEY>
PATJZXBBUQEFOY-UHFFFAOYSA-N

> <FORMULA>
C23H24O9

> <MOLECULAR_WEIGHT>
444.436

> <EXACT_MASS>
444.142032353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17142050125009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.3062942386666676

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.168707699573492

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566722775779287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.398041899840729

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
116.53970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303032
     RDKit          3D
1,3-Diferuloylglycerol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -7.7950    0.9513   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969   -0.1344   -1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846   -0.9110   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -0.5930    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -1.3102    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -1.1761    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6739    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.0390    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.1840   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    0.4351    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    1.0895   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.4410   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.0827   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1444   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.3041   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.0534    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    1.5833    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.1884    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.5956    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    0.6929    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.4067    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    1.4856    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510    0.8354    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3293    0.9290    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    0.1068   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -0.5329   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -1.2910   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.0650   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -2.3896    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547   -2.6835    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7155   -1.9597    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9652   -2.2900   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    1.4749   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    1.6384   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    0.5550   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    0.2778   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -1.5971    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.7610    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.0448   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4092   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    2.1197    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.4607   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.5034   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -0.3801    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.7861    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0151   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.9209    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    2.0621    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847    1.4447    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -1.8713   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.6034   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -1.9975   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.4905   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -2.9957    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021   -3.5376    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4619   -3.0613    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    3   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0303032
HETATM    1  C1  UNL     1      -7.795   0.951  -1.739  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.497  -0.134  -1.197  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.985  -0.911  -0.155  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.733  -0.593   0.361  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.171  -1.310   1.377  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.865  -1.176   1.943  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.775  -0.674   1.530  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.406  -0.039   0.307  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.042   0.184  -0.725  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.053   0.435   0.244  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.585   1.089  -0.946  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.125   1.441  -0.639  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.376   2.083  -1.774  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.616   0.144  -0.420  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.997   0.304  -0.233  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.489   1.053   0.820  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.673   1.583   1.600  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.956   1.188   0.967  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.734   0.596   0.099  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.179   0.693   0.193  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.797   1.407   1.190  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.195   1.486   1.258  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.951   0.835   0.306  1.00  0.00           C  
HETATM   24  O7  UNL     1      10.329   0.929   0.394  1.00  0.00           O  
HETATM   25  C18 UNL     1       8.373   0.107  -0.715  1.00  0.00           C  
HETATM   26  O8  UNL     1       9.171  -0.533  -1.653  1.00  0.00           O  
HETATM   27  C19 UNL     1       8.659  -1.291  -2.715  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.004   0.065  -0.730  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.931  -2.390   1.879  1.00  0.00           C  
HETATM   30  C22 UNL     1      -8.155  -2.683   1.360  1.00  0.00           C  
HETATM   31  C23 UNL     1      -8.716  -1.960   0.334  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.965  -2.290  -0.170  1.00  0.00           O  
HETATM   33  H1  UNL     1      -8.485   1.475  -2.445  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.420   1.638  -0.955  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.954   0.555  -2.346  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.223   0.278  -0.013  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.799  -1.597   3.020  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.925  -0.761   2.317  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.129   2.045  -1.102  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.632   0.409  -1.802  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.114   2.120   0.210  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.994   1.461  -2.249  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.480  -0.503  -1.311  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.130  -0.380   0.438  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.257   1.786   1.810  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.323   0.015  -0.715  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.221   1.921   1.943  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.645   2.062   2.065  1.00  0.00           H  
HETATM   49  H17 UNL     1      10.785   1.445   1.115  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.785  -1.871  -2.297  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.195  -0.603  -3.464  1.00  0.00           H  
HETATM   52  H20 UNL     1       9.365  -1.998  -3.144  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.510  -0.490  -1.506  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.546  -2.996   2.678  1.00  0.00           H  
HETATM   55  H23 UNL     1      -8.702  -3.538   1.791  1.00  0.00           H  
HETATM   56  H24 UNL     1     -10.462  -3.061   0.217  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   28
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   25
CONECT   24   49
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   50   51   52
CONECT   28   53
CONECT   29   30   54
CONECT   30   31   31   55
CONECT   31   32
CONECT   32   56
END

HMDB0303032
     RDKit          3D
1,3-Diferuloylglycerol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -7.7950    0.9513   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969   -0.1344   -1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846   -0.9110   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -0.5930    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -1.3102    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -1.1761    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6739    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.0390    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.1840   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    0.4351    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    1.0895   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.4410   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.0827   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.1444   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.3041   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.0534    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    1.5833    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.1884    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.5956    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    0.6929    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.4067    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    1.4856    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510    0.8354    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3293    0.9290    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    0.1068   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -0.5329   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -1.2910   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.0650   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -2.3896    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547   -2.6835    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7155   -1.9597    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9652   -2.2900   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    1.4749   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    1.6384   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    0.5550   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    0.2778   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -1.5971    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.7610    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.0448   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4092   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    2.1197    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.4607   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.5034   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -0.3801    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.7861    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0151   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.9209    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    2.0621    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7847    1.4447    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   -1.8713   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.6034   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -1.9975   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.4905   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -2.9957    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021   -3.5376    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4619   -3.0613    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₃H₂₄O₉

Average Molecular Weight

444.436

Monoisotopic Molecular Weight

444.142032353

IUPAC Name

2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC(O)COC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3

InChI Key

PATJZXBBUQEFOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
1,3-acyl-sn-glycerol
Diradylglycerol
Diacylglycerol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Glycerolipid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

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	2.81	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	116.54 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	206.395	32859911
AllCCS	[M+H-H2O]+	204.054	32859911
AllCCS	[M+Na]+	209.158	32859911
AllCCS	[M+NH4]+	208.544	32859911
AllCCS	[M-H]-	202.899	32859911
AllCCS	[M+Na-2H]-	203.577	32859911
AllCCS	[M+HCOO]-	204.47	32859911
DeepCCS	[M+H]+	193.77	30932474
DeepCCS	[M-H]-	191.412	30932474
DeepCCS	[M-2H]-	225.187	30932474
DeepCCS	[M+Na]+	200.383	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 10V, Positive-QTOF	splash10-002b-0650900000-bb394840b9d6911c447c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 20V, Positive-QTOF	splash10-004i-1950200000-281ece4fc247b738cf2f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 40V, Positive-QTOF	splash10-004j-1910000000-5b8ac5ea1f9348fa8ced	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 10V, Negative-QTOF	splash10-002f-0920400000-cd3eaa0f81bd2f0755d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 20V, Negative-QTOF	splash10-004l-0910000000-bc0086efda53981a004f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 40V, Negative-QTOF	splash10-004i-0900000000-9bd1d6941aee672e2b98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 10V, Positive-QTOF	splash10-002b-0410900000-79e1189bce088316253c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 20V, Positive-QTOF	splash10-004s-0971200000-8f039a9c7b8b8f314647	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 40V, Positive-QTOF	splash10-00kb-1942000000-cf38ab13a7b2d0fc53fb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 10V, Negative-QTOF	splash10-0006-0940800000-5857eed0391c76815460	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 20V, Negative-QTOF	splash10-0019-0940000000-c3b420e1db957fd7a2ba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diferuloylglycerol 40V, Negative-QTOF	splash10-003s-0900000000-c11bff7a7da670f51e20	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007375

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67283061

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

Not Available

Showing metabocard for 1,3-Diferuloylglycerol (HMDB0303032)

MOL for HMDB0303032 (1,3-Diferuloylglycerol)

3D MOL for HMDB0303032 (1,3-Diferuloylglycerol)

3D SDF for HMDB0303032 (1,3-Diferuloylglycerol)

3D-SDF for HMDB0303032 (1,3-Diferuloylglycerol)

PDB for HMDB0303032 (1,3-Diferuloylglycerol)

3D PDB for HMDB0303032 (1,3-Diferuloylglycerol)

SMILES for HMDB0303032 (1,3-Diferuloylglycerol)

INCHI for HMDB0303032 (1,3-Diferuloylglycerol)

Structure for HMDB0303032 (1,3-Diferuloylglycerol)

3D Structure for HMDB0303032 (1,3-Diferuloylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra