Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

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

HMDB0029525

Secondary Accession Numbers

HMDB29525

Metabolite Identification

Common Name

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

Description

7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone, also known as tylophorin or 2,3,6,7-tetramethoxyphenanthro(9,10:6,7')indolizidine, 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 very few articles have been published on 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone.

Structure

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


  Mrv0541 05061304482D          

 25 26  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868    6.6000    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
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0029525
     RDKit          3D
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.9959    1.0378   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588    0.1758    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.2475    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.1602    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.2447    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.1881    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.8065   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.4561   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.4120   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.0831   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.1366   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.0000    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.3469   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    0.4386    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.5984    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1664    1.6187    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.4735    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.6924    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970   -0.7218    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.7238   -2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5985   -3.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -1.0957    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.5032    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506   -1.0889    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -1.5061    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    1.9277   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.5142   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    1.4078   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.8263   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.2397    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1862   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.8108   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.8171   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -1.2655   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.3221    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.3991    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -0.9654    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.7902    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -0.3239   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.3721   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    2.5086    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714    2.5235    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858    0.4823    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687   -1.5955    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -1.6374   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.0695   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.2778   -3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    1.6184   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.4124    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.1607    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366   -1.1781    1.8852 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
M  END


  Mrv0541 05061304482D          

 25 26  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868    6.6000    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
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029525

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3

> <INCHI_KEY>
XYIISUAVSYEQLI-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.4287

> <EXACT_MASS>
342.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52131873084858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.504312957000002

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.74765195705217

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27697520965132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056747770732218

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.75339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029525
     RDKit          3D
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.9959    1.0378   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588    0.1758    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.2475    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.1602    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.2447    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.1881    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.8065   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.4561   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.4120   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.0831   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.1366   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.0000    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.3469   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    0.4386    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.5984    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1664    1.6187    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.4735    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.6924    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970   -0.7218    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.7238   -2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5985   -3.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -1.0957    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.5032    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506   -1.0889    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -1.5061    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    1.9277   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.5142   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    1.4078   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.8263   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.2397    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1862   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.8108   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.8171   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -1.2655   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.3221    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.3991    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -0.9654    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.7902    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -0.3239   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.3721   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    2.5086    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714    2.5235    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858    0.4823    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687   -1.5955    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -1.6374   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.0695   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.2778   -3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    1.6184   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.4124    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.1607    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366   -1.1781    1.8852 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   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       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8   11   16                                                       
CONECT    9   12   17                                                       
CONECT   10   13   17                                                       
CONECT   11    8   18                                                       
CONECT   12    9   19                                                       
CONECT   13   10   20                                                       
CONECT   14   17   21                                                       
CONECT   15   18   19                                                       
CONECT   16    6    7    8                                                  
CONECT   17    9   10   14                                                  
CONECT   18   11   15   22                                                  
CONECT   19   12   15   24                                                  
CONECT   20   13   21   23                                                  
CONECT   21   14   20   25                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24    1   19                                                       
CONECT   25    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029525
HETATM    1  C1  UNL     1       6.996   1.038  -0.970  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.059   0.176   0.147  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.881  -0.247   0.720  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.665   0.160   0.215  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.467  -0.245   0.765  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.150   0.188   0.229  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.732  -0.807  -0.802  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.377  -0.456  -1.425  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.695  -0.412  -0.412  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.049  -0.083  -0.918  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.301   0.137  -2.088  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.223  -0.000   0.018  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.478   0.347  -0.738  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.657   0.439   0.145  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.056   1.598   0.764  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.166   1.619   1.576  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.912   0.474   1.793  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.499  -0.692   1.162  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.397  -0.722   0.353  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.555   0.724  -2.108  1.00  0.00           O  
HETATM   21  C18 UNL     1       0.561   0.598  -3.484  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.552  -1.096   1.867  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.765  -1.503   2.372  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.951  -1.089   1.811  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.188  -1.506   2.328  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.363   1.928  -0.782  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.589   0.514  -1.852  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.031   1.408  -1.140  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.612   0.826  -0.648  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.445   0.240   1.087  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.306   1.186  -0.236  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.496  -0.811  -1.607  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.724  -1.817  -0.350  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.208  -1.266  -2.162  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.476   0.322   0.411  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.727  -1.399   0.141  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.344  -0.965   0.541  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.071   0.790   0.785  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.647  -0.324  -1.605  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.346   1.372  -1.190  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.492   2.509   0.612  1.00  0.00           H  
HETATM   42  H17 UNL     1      -7.471   2.524   2.054  1.00  0.00           H  
HETATM   43  H18 UNL     1      -8.786   0.482   2.430  1.00  0.00           H  
HETATM   44  H19 UNL     1      -8.069  -1.596   1.320  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.091  -1.637  -0.129  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.375  -0.069  -3.841  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.376   0.278  -3.943  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.837   1.618  -3.885  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.606  -1.412   2.297  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.801  -2.161   3.225  1.00  0.00           H  
HETATM   51  H26 UNL     1       8.037  -1.178   1.885  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   20   34
CONECT    9   10   35   36
CONECT   10   11   11   12
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   45
CONECT   20   21
CONECT   21   46   47   48
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25
CONECT   25   51
END

HMDB0029525
     RDKit          3D
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.9959    1.0378   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588    0.1758    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.2475    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.1602    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.2447    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.1881    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.8065   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.4561   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.4120   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.0831   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.1366   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.0000    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.3469   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    0.4386    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.5984    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1664    1.6187    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.4735    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992   -0.6924    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970   -0.7218    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.7238   -2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5985   -3.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -1.0957    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.5032    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506   -1.0889    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -1.5061    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    1.9277   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.5142   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    1.4078   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.8263   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.2397    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1862   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.8108   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.8171   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -1.2655   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.3221    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.3991    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -0.9654    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.7902    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -0.3239   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    1.3721   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    2.5086    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714    2.5235    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858    0.4823    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687   -1.5955    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -1.6374   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.0695   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.2778   -3.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    1.6184   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.4124    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.1607    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366   -1.1781    1.8852 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Tylophorine	HMDB
2,3,6,7-Tetramethoxyphenanthro(9,10:6,7')indolizidine	HMDB
2,3,6,7-Tetramethoxyphenanthro[9,10:6',7']indolizidine	HMDB
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone, 9ci	HMDB
Tylophorin	HMDB
Tylophorine	HMDB
Tylophorine (8ci)	HMDB

Chemical Formula

C₂₁H₂₆O₄

Average Molecular Weight

342.4287

Monoisotopic Molecular Weight

342.18310932

IUPAC Name

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

Traditional Name

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

CAS Registry Number

83161-95-9

SMILES

COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3

InChI Key

XYIISUAVSYEQLI-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Dialkyl ether
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029525)

Cellular substructure

Membrane (HMDB: HMDB0029525)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029525)

Source

Endogenous

Endogenous (HMDB: HMDB0029525)

Plant

Plant (HMDB: HMDB0029525)

Exogenous

Food

Food (HMDB: HMDB0029525)

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	5.25 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	0.0051 g/L	ALOGPS
logP	4.11	ALOGPS
logP	4.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.75 m³·mol⁻¹	ChemAxon
Polarizability	38.52 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]+	184.336	31661259
DarkChem	[M-H]-	181.232	31661259
DeepCCS	[M+H]+	183.614	30932474
DeepCCS	[M-H]-	181.256	30932474
DeepCCS	[M-2H]-	215.136	30932474
DeepCCS	[M+Na]+	190.494	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	3937.0	Standard polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	2588.4	Standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	2773.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TMS,isomer #1	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)OC)=CC=C1O[Si](C)(C)C	2800.8	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TMS,isomer #2	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O	2865.4	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TMS,isomer #3	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O	2837.2	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O[Si](C)(C)C	2914.7	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O[Si](C)(C)C	2652.1	Standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O[Si](C)(C)C	2872.9	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)OC)=CC=C1O[Si](C)(C)C	2592.5	Standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TBDMS,isomer #1	COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)OC)=CC=C1O[Si](C)(C)C(C)(C)C	3038.7	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TBDMS,isomer #2	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O	3123.3	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,1TBDMS,isomer #3	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O	3090.0	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TBDMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O[Si](C)(C)C(C)(C)C	3360.9	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TBDMS,isomer #1	COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O[Si](C)(C)C(C)(C)C	3071.4	Standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TBDMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O[Si](C)(C)C(C)(C)C	3324.0	Semi standard non polar	33892256
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone,2TBDMS,isomer #2	COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)OC)=CC=C1O[Si](C)(C)C(C)(C)C	2992.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-1920000000-df09303d9e2186d5e1ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone GC-MS (1 TMS) - 70eV, Positive	splash10-009m-9837000000-6cf1fd5d3db0686a68b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-0006-0319000000-e16fae94d47076b02d62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-001l-1922000000-2146ca40a9d2ce4ec35e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0bu9-3900000000-51b231f318e5e9bc7991	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-0006-0119000000-2bdbdf7919ff5dc72015	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-0007-1946000000-38abe83a339e5f88c1c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-0002-3940000000-88da8ecbfd89e52d3e8b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-0006-1398000000-b36436d603e8d8a0cde3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-0a4l-3962000000-c1f752461564f3154b33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0a6u-3920000000-28921a584e30f4b5ce5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-0006-0109000000-c5f40e2f82b81a163971	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-0abd-0947000000-2a795246211015568c8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-0fgd-3971000000-b5b695a50cb40b355f0f	2021-09-25	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

FDB000665

KNApSAcK ID

Not Available

Chemspider ID

4477747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319454

PDB ID

Not Available

ChEBI ID

66032

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee YZ, Huang CW, Yang CW, Hsu HY, Kang IJ, Chao YS, Chen IS, Chang HY, Lee SJ: Isolation and biological activities of phenanthroindolizidine and septicine alkaloids from the Formosan Tylophora ovata. Planta Med. 2011 Nov;77(17):1932-8. doi: 10.1055/s-0030-1271199. Epub 2011 Jul 4. [PubMed:21728149 ]
Stoye A, Opatz T: Racemization-free synthesis of (S)-(+)-tylophorine from L-proline by radical cyclization. Org Lett. 2010 May 7;12(9):2140-1. doi: 10.1021/ol100652b. [PubMed:20377275 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (HMDB0029525)

MOL for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

3D MOL for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

3D SDF for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

3D-SDF for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

PDB for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

3D PDB for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

SMILES for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

INCHI for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

Structure for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

3D Structure for HMDB0029525 (7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra