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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:11 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041091

Secondary Accession Numbers

HMDB41091

Metabolite Identification

Common Name

1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol

Description

1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol has been detected, but not quantified in, herbs and spices. This could make 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol.

Structure

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

  Mrv0541 05061312232D          

 29 30  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    8.5737   -4.9500    0.0000 C   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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    9.2881   -5.3625    0.0000 C   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27 19  1  0  0  0  0
 28  2  1  0  0  0  0
 28 20  1  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0041091
     RDKit          3D
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.3014    2.4945    2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.4945    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    1.5769    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.6754    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -0.2397   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -1.1927   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.5456   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -1.4385   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -2.6295   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -1.6784    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -2.5727    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.7850    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9699    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6581    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.0099    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8616   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4643   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    2.3458   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.7155   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2065   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    1.8137   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.3355    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213    0.0813    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870   -0.8137    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.2619    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.2857   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5979   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.5150   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553    2.3654   -0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.3933    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.6148    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.5654    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.6811    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.1692   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.3691    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.3646   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.1739   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -0.9628   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -3.2363   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.2590    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.7381    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.7488    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -4.4764    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -1.8585   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -2.6823    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0125    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8107    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.0761   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.4770   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.8035   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    3.1215   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    2.4446   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -1.7572    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -0.3815    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -1.0574    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -0.9406    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.0014   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    0.5697   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    3.0365   -0.2028 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
M  END

  Mrv0541 05061312232D          

 29 30  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    8.5737   -4.9500    0.0000 C   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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    9.2881   -5.3625    0.0000 C   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27 19  1  0  0  0  0
 28  2  1  0  0  0  0
 28 20  1  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041091

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16-17,23-26H,4-5,7-8,13H2,1-3H3

> <INCHI_KEY>
UEKHBUNMFZUBFK-UHFFFAOYSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.4694

> <EXACT_MASS>
406.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44799189907759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.8060763326666662

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.37735288577253

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.591382381187074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104036809

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
110.04799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041091
     RDKit          3D
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.3014    2.4945    2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.4945    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    1.5769    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.6754    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -0.2397   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -1.1927   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.5456   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -1.4385   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -2.6295   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -1.6784    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -2.5727    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.7850    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9699    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6581    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.0099    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8616   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4643   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    2.3458   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.7155   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2065   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    1.8137   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.3355    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213    0.0813    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870   -0.8137    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.2619    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.2857   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5979   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.5150   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553    2.3654   -0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.3933    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.6148    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.5654    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.6811    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.1692   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.3691    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.3646   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.1739   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -0.9628   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -3.2363   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.2590    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.7381    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.7488    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -4.4764    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -1.8585   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -2.6823    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0125    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8107    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.0761   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.4770   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.8035   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    3.1215   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    2.4446   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -1.7572    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -0.3815    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -1.0574    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -0.9406    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.0014   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    0.5697   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    3.0365   -0.2028 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  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       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    7   14                                                       
CONECT    5    8   15                                                       
CONECT    6    9   14                                                       
CONECT    7    4   16                                                       
CONECT    8    5   17                                                       
CONECT    9    6   18                                                       
CONECT   10   14   19                                                       
CONECT   11   15   20                                                       
CONECT   12   15   21                                                       
CONECT   13   16   17                                                       
CONECT   14    4    6   10                                                  
CONECT   15    5   11   12                                                  
CONECT   16    7   13   23                                                  
CONECT   17    8   13   24                                                  
CONECT   18    9   19   25                                                  
CONECT   19   10   18   27                                                  
CONECT   20   11   22   28                                                  
CONECT   21   12   22   29                                                  
CONECT   22   20   21   26                                                  
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   22                                                            
CONECT   27    1   19                                                       
CONECT   28    2   20                                                       
CONECT   29    3   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0041091
HETATM    1  C1  UNL     1       5.301   2.495   2.623  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.117   2.495   1.471  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.838   1.577   0.466  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.795   0.675   0.566  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.506  -0.240  -0.420  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.345  -1.193  -0.232  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.124  -0.546  -0.791  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.922  -1.438  -0.656  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.164  -2.629  -1.350  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.606  -1.678   0.795  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.609  -2.573   0.967  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.289  -3.785   0.336  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.860  -1.970   0.369  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.154  -0.658   1.037  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.380  -0.010   0.496  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.331   0.862  -0.573  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.487   1.464  -1.073  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.448   2.346  -2.151  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.290   2.715  -2.832  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.720   1.207  -0.512  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.874   1.814  -1.017  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.765   0.336   0.555  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.021   0.081   1.116  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.087  -0.814   2.216  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.618  -0.262   1.051  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.264  -0.286  -1.560  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.319   0.598  -1.704  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.592   1.515  -0.692  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.655   2.365  -0.898  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.556   3.393   3.248  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.231   2.615   2.297  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.357   1.565   3.206  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.174   0.681   1.451  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.554  -2.169  -0.698  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.222  -1.369   0.874  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.914   0.365  -0.177  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.271  -0.174  -1.821  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.069  -0.963  -1.191  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.747  -3.236  -0.825  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.474  -2.259   1.224  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.547  -0.738   1.342  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.756  -2.749   2.050  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.846  -4.476   0.790  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.691  -1.859  -0.721  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.707  -2.682   0.461  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.274   0.012   0.845  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.197  -0.811   2.132  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.376   1.076  -1.025  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.735   3.477  -2.242  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.650   1.803  -2.934  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.592   3.122  -3.822  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.787   2.445  -1.801  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.604  -1.757   1.877  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.561  -0.381   3.101  1.00  0.00           H  
HETATM   55  H26 UNL     1      -8.142  -1.057   2.458  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.672  -0.941   1.886  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.049  -1.001  -2.347  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.920   0.570  -2.596  1.00  0.00           H  
HETATM   59  H30 UNL     1       7.887   3.036  -0.203  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   26   26
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10   38
CONECT    9   39
CONECT   10   11   40   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   16   25
CONECT   16   17   48
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   49   50   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   53   54   55
CONECT   25   56
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29
CONECT   29   59
END

HMDB0041091
     RDKit          3D
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.3014    2.4945    2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.4945    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    1.5769    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.6754    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -0.2397   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -1.1927   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.5456   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -1.4385   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -2.6295   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -1.6784    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -2.5727    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.7850    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9699    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6581    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.0099    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8616   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4643   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    2.3458   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.7155   -2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2065   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    1.8137   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.3355    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213    0.0813    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870   -0.8137    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -0.2619    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.2857   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5979   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.5150   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553    2.3654   -0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.3933    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.6148    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.5654    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.6811    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.1692   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.3691    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.3646   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.1739   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -0.9628   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -3.2363   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.2590    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.7381    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.7488    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -4.4764    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -1.8585   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -2.6823    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0125    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8107    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.0761   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.4770   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.8035   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    3.1215   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    2.4446   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -1.7572    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -0.3815    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1417   -1.0574    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -0.9406    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.0014   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    0.5697   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    3.0365   -0.2028 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxy-meodah	HMDB
3,5-Dihydroxy-1-(4'-hydroxy-3',5'-dimethoxyphenyl)-7-(4''-hydroxy-3''-methoxyphenyl)heptane	MeSH

Chemical Formula

C₂₂H₃₀O₇

Average Molecular Weight

406.4694

Monoisotopic Molecular Weight

406.199153314

IUPAC Name

1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

Traditional Name

1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

CAS Registry Number

145888-84-2

SMILES

COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C22H30O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16-17,23-26H,4-5,7-8,13H2,1-3H3

InChI Key

UEKHBUNMFZUBFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Gingerdiol
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Fatty alcohol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041091)
Cytoplasm (HMDB: HMDB0041091)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041091)

Source

Exogenous

Exogenous (HMDB: HMDB0041091)

Food

Food (HMDB: HMDB0041091)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041091)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041091)

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	7.09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.81	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.05 m³·mol⁻¹	ChemAxon
Polarizability	44.45 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
DarkChem	[M+H]+	198.533	31661259
DarkChem	[M-H]-	198.092	31661259
DeepCCS	[M+H]+	192.158	30932474
DeepCCS	[M-H]-	189.8	30932474
DeepCCS	[M-2H]-	224.132	30932474
DeepCCS	[M+Na]+	200.138	30932474
AllCCS	[M+H]+	202.0	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	5561.7	Standard polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	3424.7	Standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	3545.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TMS,isomer #1	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3391.2	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TMS,isomer #2	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3393.5	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TMS,isomer #3	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	3461.8	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TMS,isomer #4	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3448.3	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3300.4	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #2	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3292.5	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #3	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3314.4	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #4	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3294.2	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #5	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3318.8	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TMS,isomer #6	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3364.6	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3181.8	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TMS,isomer #2	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3224.9	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TMS,isomer #3	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3275.1	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TMS,isomer #4	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3281.3	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,4TMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3189.7	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TBDMS,isomer #1	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3685.9	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TBDMS,isomer #2	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3687.8	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TBDMS,isomer #3	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3739.9	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,1TBDMS,isomer #4	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3724.0	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3812.4	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #2	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3817.8	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #3	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3833.9	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #4	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3822.5	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #5	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3835.5	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,2TBDMS,isomer #6	COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3888.7	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TBDMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3935.1	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TBDMS,isomer #2	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3949.7	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TBDMS,isomer #3	COC1=CC(CCC(O)CC(CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3969.7	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,3TBDMS,isomer #4	COC1=CC(CCC(CC(O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3970.6	Semi standard non polar	33892256
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol,4TBDMS,isomer #1	COC1=CC(CCC(CC(CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4099.4	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 - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0942000000-f8b499855888a6258aba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4023309000-9381bcb7725b2f4457d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 10V, Positive-QTOF	splash10-052r-0109300000-1d4491da4952b9b3483c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 20V, Positive-QTOF	splash10-052r-0947000000-1e870cbb04556bcd9a81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 40V, Positive-QTOF	splash10-0fri-1932000000-6705b3f249ff846ae685	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 10V, Negative-QTOF	splash10-0a4i-0003900000-6716a7e0107793068bdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 20V, Negative-QTOF	splash10-0a70-0539200000-cdb0dd8e26409d81b81d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 40V, Negative-QTOF	splash10-0a59-0539000000-ddfe0afe657b9effb820	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 10V, Positive-QTOF	splash10-052r-0109200000-bb21e0c4aebcce8d556d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 20V, Positive-QTOF	splash10-000i-0953000000-b37c06b46b6c3c503e05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 40V, Positive-QTOF	splash10-000i-0932000000-b2115c6fa523708e48a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 10V, Negative-QTOF	splash10-0a4i-0012900000-0361e7a9b8434a5b11af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 20V, Negative-QTOF	splash10-052r-0249100000-5a70bc1c667cb4c8a190	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 40V, Negative-QTOF	splash10-0ldi-1349000000-c52055b9ad5e5779207a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020969

KNApSAcK ID

Not Available

Chemspider ID

23254830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462009

PDB ID

Not Available

ChEBI ID

176008

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1438141

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 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol (HMDB0041091)

MOL for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

3D MOL for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

3D SDF for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

3D-SDF for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

PDB for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

3D PDB for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

SMILES for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

INCHI for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

Structure for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

3D Structure for HMDB0041091 (1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra