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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:12:30 UTC

Update Date

2021-09-23 23:12:31 UTC

HMDB ID

HMDB0303086

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol

Description

1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol can be found in ginger, which makes 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212502D          

 27 28  0  0  0  0            999 V2000
   -3.5946   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0303086
     RDKit          3D
1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol
 55 56  0  0  0  0  0  0  0  0999 V2000
   -7.1271   -2.3274    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754   -1.1171   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -0.0687   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1778    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    0.8664    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.7581    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2044   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.1517    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.4697    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.4903    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.5944    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.3311    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.7226    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.6364    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.2244    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -1.5631    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.3599    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.7419   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -2.4709   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.3793   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.2335   -1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.6251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    0.3528   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.0193   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    2.1260   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    1.0813   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654    1.1714   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267   -2.9574    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -2.9229   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -2.0850    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.0979    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.0438    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.7228    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.8254   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.8312   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.4677    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    1.6148    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4672   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.1642   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.2076    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.8228    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    1.5058    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.1189   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.3070    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.6831    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.0657    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -3.4200    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -3.4644   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.9891   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.1096   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.8216   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.4308   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    2.8231   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    3.0377   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.0396   -2.2103 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END

  Mrv0541 02241212502D          

 27 28  0  0  0  0            999 V2000
   -3.5946   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303086

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

> <INCHI_KEY>
OELMAFBLFOKZJD-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68838396510202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9637475983333337

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.57808187030167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.976033076010715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104017634

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.5848

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303086
     RDKit          3D
1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol
 55 56  0  0  0  0  0  0  0  0999 V2000
   -7.1271   -2.3274    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754   -1.1171   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -0.0687   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1778    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    0.8664    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.7581    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2044   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.1517    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.4697    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.4903    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.5944    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.3311    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.7226    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.6364    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.2244    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -1.5631    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.3599    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.7419   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -2.4709   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.3793   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.2335   -1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.6251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    0.3528   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.0193   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    2.1260   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    1.0813   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654    1.1714   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267   -2.9574    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -2.9229   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -2.0850    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.0979    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.0438    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.7228    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.8254   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.8312   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.4677    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    1.6148    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4672   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.1642   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.2076    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.8228    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    1.5058    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.1189   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.3070    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.6831    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.0657    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -3.4200    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -3.4644   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.9891   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.1096   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.8216   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.4308   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    2.8231   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    3.0377   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.0396   -2.2103 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.710  -0.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.044  -1.375   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.044  -2.915   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.376  -2.915   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.376  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.377  -0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.711  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.045  -0.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.378   1.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.712   0.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.712  -0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.378  -1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.045   0.935   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -16.046   1.705   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -16.046  -1.375   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -16.046  -2.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.375  -0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.042   1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.375   0.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.042  -1.375   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.292  -0.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.292   0.935   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.626   1.705   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.626  -1.375   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.959  -0.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.043  -0.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.709  -1.375   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    1    4   26                                                  
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   13                                                  
CONECT    9   10   13                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   15                                                  
CONECT   12    8   11                                                       
CONECT   13    8    9                                                       
CONECT   14   10                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17   19   20   27                                                  
CONECT   18   19   22                                                       
CONECT   19   17   18                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0303086
HETATM    1  C1  UNL     1      -7.127  -2.327   0.273  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.475  -1.117  -0.416  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.564  -0.069  -0.422  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.338  -0.178   0.221  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.437   0.866   0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.123   0.758   0.897  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.051   0.204  -0.045  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.765   0.152   0.796  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.546   1.470   1.177  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.344  -0.490   0.048  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.630  -0.594   0.805  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.481  -1.331   1.988  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.296   0.723   0.982  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.624   0.636   1.734  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.529  -0.224   0.942  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.649  -1.563   1.126  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.502  -2.360   0.366  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.247  -1.742  -0.609  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.113  -2.471  -1.400  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.169  -0.379  -0.846  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.932   0.233  -1.840  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.809   1.625  -2.034  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.311   0.353  -0.065  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.809   2.019  -0.464  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.027   2.126  -1.103  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.928   1.081  -1.092  1.00  0.00           C  
HETATM   27  O6  UNL     1      -8.165   1.171  -1.733  1.00  0.00           O  
HETATM   28  H1  UNL     1      -8.027  -2.957   0.432  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.390  -2.923  -0.302  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.758  -2.085   1.308  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.063  -1.098   0.749  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.180   0.044   1.758  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.806   1.723   1.333  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.918   0.825  -0.938  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.317  -0.831  -0.338  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.036  -0.468   1.689  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.883   1.615   2.113  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.053  -1.467  -0.411  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.569   0.164  -0.841  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.324  -1.208   0.142  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.984  -0.823   2.661  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.664   1.506   1.445  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.496   1.119  -0.058  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.488   0.307   2.763  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.023   1.683   1.732  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.084  -2.066   1.883  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.584  -3.420   0.527  1.00  0.00           H  
HETATM   48  H21 UNL     1       7.238  -3.464  -1.303  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.440   1.989  -2.843  1.00  0.00           H  
HETATM   50  H23 UNL     1       7.011   2.110  -1.050  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.724   1.822  -2.235  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.213   1.431  -0.212  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.099   2.823  -0.464  1.00  0.00           H  
HETATM   54  H27 UNL     1      -6.318   3.038  -1.635  1.00  0.00           H  
HETATM   55  H28 UNL     1      -8.382   2.040  -2.210  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   38   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   16   23
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   49   50   51
CONECT   23   52
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27
CONECT   27   55
END

HMDB0303086
     RDKit          3D
1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol
 55 56  0  0  0  0  0  0  0  0999 V2000
   -7.1271   -2.3274    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754   -1.1171   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -0.0687   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1778    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    0.8664    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    0.7581    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2044   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.1517    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.4697    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.4903    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.5944    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.3311    1.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.7226    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.6364    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.2244    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -1.5631    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.3599    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467   -1.7419   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127   -2.4709   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.3793   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.2335   -1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.6251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    0.3528   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    2.0193   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    2.1260   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    1.0813   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654    1.1714   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267   -2.9574    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903   -2.9229   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -2.0850    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.0979    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.0438    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.7228    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.8254   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.8312   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.4677    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    1.6148    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4672   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.1642   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.2076    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.8228    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    1.5058    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.1189   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.3070    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.6831    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.0657    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -3.4200    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -3.4644   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.9891   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.1096   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.8216   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.4308   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    2.8231   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    3.0377   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.0396   -2.2103 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  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.4434

Monoisotopic Molecular Weight

376.188588628

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303086)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

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	2.55	ALOGPS
logP	2.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.58 m³·mol⁻¹	ChemAxon
Polarizability	41.69 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]+	195.514	32859911
AllCCS	[M+H-H2O]+	192.546	32859911
AllCCS	[M+Na]+	199.044	32859911
AllCCS	[M+NH4]+	198.257	32859911
AllCCS	[M-H]-	193.73	32859911
AllCCS	[M+Na-2H]-	194.802	32859911
AllCCS	[M+HCOO]-	196.135	32859911
DeepCCS	[M+H]+	186.289	30932474
DeepCCS	[M-H]-	183.735	30932474
DeepCCS	[M-2H]-	218.767	30932474
DeepCCS	[M+Na]+	195.057	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 - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 10V, Positive-QTOF	splash10-056r-0109000000-2eda1e8cb590c370d9b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 20V, Positive-QTOF	splash10-0570-0926000000-1f537c4d42046c51452c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 40V, Positive-QTOF	splash10-000i-0951000000-8c6a17d8b7f00c868dfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 10V, Negative-QTOF	splash10-004i-0109000000-9888a058314d833f564c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 20V, Negative-QTOF	splash10-004i-0609000000-f202c4e7d0eabb178278	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 40V, Negative-QTOF	splash10-004j-1913000000-a0b3cce380cf9310aa2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 10V, Positive-QTOF	splash10-056u-0019000000-e4f27448b3368183e71f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 20V, Positive-QTOF	splash10-0550-0934000000-3d6c72c2575dc0c92c6f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 40V, Positive-QTOF	splash10-000i-2932000000-325b3085d9fa2e5014ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 10V, Negative-QTOF	splash10-004i-0049000000-c26196e9cda83f2fe091	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 20V, Negative-QTOF	splash10-00dr-0495000000-ab88eba98abae37c64cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol 40V, Negative-QTOF	splash10-000i-2962000000-34e86353cbf3809c5d2e	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

FDB007714

KNApSAcK ID

Not Available

Chemspider ID

9243986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol (HMDB0303086)

MOL for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D MOL for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D SDF for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D-SDF for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

PDB for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D PDB for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

SMILES for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

INCHI for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

Structure for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D Structure for HMDB0303086 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra