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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:56 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029524

Secondary Accession Numbers

HMDB29524

Metabolite Identification

Common Name

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

Description

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone, also known as HPH CPD, belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review a significant number of articles have been published on 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone.

Structure

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

HMDB0029524
     RDKit          3D
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4641   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -0.1558   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.5178   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.0036   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7640    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.1203    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.3103   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.3623   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.7311   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.2611    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4767    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.3921   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.0125    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.7191    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.6534    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    0.5166    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006    0.6548   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.3246   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -1.4621   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -1.6507   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    2.0647    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.5966    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    1.8333    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    2.4114   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.1103   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -1.4415   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -1.9956   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.0285   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6402    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.9547    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.3976   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1334   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.2651   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.1462   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.1849    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.3099    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.1080    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.1389    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -0.2707    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -1.7917    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.3087    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761    1.5682   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -0.1831   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -2.2479   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -2.5716   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.5934    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    3.6273    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    1.8913   -0.3954 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  2  0
 11 13  1  0
 13 14  1  0
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 18 19  1  0
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  5 21  2  0
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 23  3  1  0
 20 15  1  0
  1 25  1  0
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  4 28  1  0
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  8 33  1  0
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 13 37  1  0
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 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061304482D          

 24 25  0  0  0  0            999 V2000
    3.5724    7.8375    0.0000 C   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
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    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
   -3.5724    6.1875    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
    1.4289    4.9500    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
   -2.1434    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
    3.5724    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
   -0.7145    5.3625    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
    2.1434    5.3625    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
    0.0000    4.9500    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
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    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
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029524

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3

> <INCHI_KEY>
JHJPDDBIHSFERA-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69568046044908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.8611864533333327

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.069755817284836

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277008848623643

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7664900827861274

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.00219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029524
     RDKit          3D
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4641   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -0.1558   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.5178   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.0036   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7640    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.1203    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.3103   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.3623   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.7311   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.2611    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4767    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.3921   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.0125    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.7191    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.6534    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    0.5166    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006    0.6548   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.3246   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -1.4621   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -1.6507   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    2.0647    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.5966    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    1.8333    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    2.4114   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.1103   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -1.4415   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -1.9956   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.0285   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6402    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.9547    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.3976   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1334   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.2651   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.1462   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.1849    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.3099    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.1080    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.1389    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -0.2707    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -1.7917    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.3087    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761    1.5682   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -0.1831   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -2.2479   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -2.5716   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.5934    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    3.6273    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    1.8913   -0.3954 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
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  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
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 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  2  0
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 23  3  1  0
 20 15  1  0
  1 25  1  0
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  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  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       6.668  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7   10   15                                                       
CONECT    8   11   16                                                       
CONECT    9   12   16                                                       
CONECT   10    7   17                                                       
CONECT   11    8   18                                                       
CONECT   12    9   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   18                                                       
CONECT   15    5    6    7                                                  
CONECT   16    8    9   13                                                  
CONECT   17   10   14   21                                                  
CONECT   18   11   14   22                                                  
CONECT   19   12   20   23                                                  
CONECT   20   13   19   24                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24    1   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029524
HETATM    1  C1  UNL     1       6.828  -1.464  -1.289  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.788  -0.156  -0.825  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.707   0.518  -0.321  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.436   0.004  -0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.409   0.764   0.340  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.076   0.120   0.450  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.242   0.310  -0.770  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.095  -0.362  -0.610  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.024  -1.731  -0.397  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.931   0.261   0.473  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.244  -0.477   0.556  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.421  -1.392  -0.204  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.192  -0.013   1.557  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.488  -0.719   1.635  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.277  -0.653   0.390  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.024   0.517   0.211  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.801   0.655  -0.894  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.887  -0.325  -1.867  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.143  -1.462  -1.664  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.338  -1.651  -0.555  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.602   2.065   0.743  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.865   2.597   0.612  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.897   1.833   0.089  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.155   2.411  -0.025  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.555  -2.110  -0.736  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.225  -1.441  -2.345  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.879  -1.996  -1.330  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.287  -1.029  -0.503  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.563   0.640   1.297  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.227  -0.955   0.657  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.047   1.398  -0.920  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.713  -0.133  -1.681  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.704  -0.265  -1.558  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.183  -2.146  -1.284  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.409   0.185   1.453  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.176   1.310   0.247  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.325   1.108   1.430  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.700  -0.139   2.573  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.107  -0.271   2.442  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.277  -1.792   1.853  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.984   1.309   0.950  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.376   1.568  -1.022  1.00  0.00           H  
HETATM   43  H19 UNL     1      -7.517  -0.183  -2.739  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.198  -2.248  -2.421  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.776  -2.572  -0.419  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.755   2.593   1.139  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.012   3.627   0.933  1.00  0.00           H  
HETATM   48  H24 UNL     1       7.914   1.891  -0.395  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10   33
CONECT    9   34
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24
CONECT   24   48
END

HMDB0029524
     RDKit          3D
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.8277   -1.4641   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -0.1558   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.5178   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.0036   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7640    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.1203    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.3103   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.3623   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.7311   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.2611    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4767    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.3921   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.0125    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.7191    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.6534    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    0.5166    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006    0.6548   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -0.3246   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -1.4621   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -1.6507   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    2.0647    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.5966    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    1.8333    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    2.4114   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.1103   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -1.4415   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -1.9956   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.0285   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6402    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.9547    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.3976   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1334   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.2651   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.1462   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.1849    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.3099    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.1080    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.1389    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -0.2707    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -1.7917    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.3087    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761    1.5682   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -0.1831   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -2.2479   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -2.5716   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.5934    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    3.6273    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    1.8913   -0.3954 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  2  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
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone	HMDB
HPH CPD	HMDB

Chemical Formula

C₂₀H₂₄O₄

Average Molecular Weight

328.4022

Monoisotopic Molecular Weight

328.167459256

IUPAC Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

Traditional Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

CAS Registry Number

79559-61-8

SMILES

COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3

InChI Key

JHJPDDBIHSFERA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Beta-hydroxy ketone
Ketone
Secondary alcohol
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029524)

Cellular substructure

Membrane (HMDB: HMDB0029524)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029524)

Source

Endogenous

Endogenous (HMDB: HMDB0029524)

Plant

Plant (HMDB: HMDB0029524)

Exogenous

Food

Food (HMDB: HMDB0029524)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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	81.49 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	0.024 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.86	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94 m³·mol⁻¹	ChemAxon
Polarizability	36.7 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]+	178.05	31661259
DarkChem	[M-H]-	180.444	31661259
DeepCCS	[M+H]+	184.579	30932474
DeepCCS	[M-H]-	182.221	30932474
DeepCCS	[M-2H]-	215.173	30932474
DeepCCS	[M+Na]+	190.672	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	184.1	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone	COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1	4285.8	Standard polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone	COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1	2648.1	Standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone	COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1	2812.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #1	COC1=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C	2890.0	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #2	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2768.3	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #3	COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2935.6	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #4	COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2880.7	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #1	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2814.1	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #2	COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2959.2	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #3	COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2898.4	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #4	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2884.9	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #5	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2839.4	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2922.2	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2741.5	Standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2868.9	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2685.7	Standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #1	COC1=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3134.1	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #2	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3037.2	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #3	COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3192.7	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #4	COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3145.4	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #1	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3279.8	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #2	COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3424.1	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #3	COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3375.1	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #4	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3384.9	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #5	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3327.0	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=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	3597.6	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=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	3318.5	Standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=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	3555.1	Semi standard non polar	33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=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	3241.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1910000000-1a6704522085172483e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-5091400000-c19c382eae17ce05edcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone LC-ESI-qTof , Positive-QTOF	splash10-00kf-0900000000-5eba3c4dd56e227139c8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone , positive-QTOF	splash10-001r-0900000000-8befb078a4555cc705f0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-03fr-0319000000-7075fdebc9f44d925f3a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-001i-1911000000-67de51e8be0aa90f6212	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0pel-2900000000-31e72a7d7d4559e96ce5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-03fr-0319000000-7075fdebc9f44d925f3a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-001i-1911000000-67de51e8be0aa90f6212	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0pel-2900000000-31e72a7d7d4559e96ce5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-004i-0309000000-aa606e7681d8b312d525	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-002b-0913000000-55e304339275d0e38844	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-052b-3910000000-48526352d5868def726e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-004i-0309000000-aa606e7681d8b312d525	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-002b-0913000000-55e304339275d0e38844	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-052b-3910000000-48526352d5868def726e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-01t9-0259000000-07e12ab2c81c302c8cc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-052f-2911000000-7b431461ae4cdb10cf0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0a4r-1900000000-e760ecb2351c45a58fca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-004i-0309000000-e40de69fdcfd6c766f6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-056r-0938000000-50ae819651d9abb2e978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-004i-2694000000-92e8ea7a7e1aa8d3bf84	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000664

KNApSAcK ID

Not Available

Chemspider ID

4476840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318228

PDB ID

Not Available

ChEBI ID

1030794

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810181

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 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone (HMDB0029524)

MOL for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

3D MOL for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

3D SDF for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

3D-SDF for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

PDB for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

3D PDB for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

SMILES for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

INCHI for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

Structure for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

3D Structure for HMDB0029524 (5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra