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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:08 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0042013

Secondary Accession Numbers

HMDB42013

Metabolite Identification

Common Name

Sofalcone

Description

Sofalcone, also known as solon or SU-88, belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Sofalcone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Sofalcone.

Structure

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


  Mrv0541 02231218062D          

 33 34  0  0  0  0            999 V2000
    5.6655   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END

HMDB0042013
     RDKit          3D
Sofalcone
 63 64  0  0  0  0  0  0  0  0999 V2000
    9.4196   -1.6965    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -0.6078    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -0.7384    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    0.3889    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    0.4648    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.4650    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.5334    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.5392    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.6064    2.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.6727    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7420    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.8065   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.8788   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9249   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.9137   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.8876    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    0.9253    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645    0.9932    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.0303    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0699    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -0.1497   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3322   -0.9217    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1405   -0.5126    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6313   -2.1383   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    1.0224   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.9822   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.0126   -2.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.0574   -3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.1617   -3.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -1.1023   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.2673   -4.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.6677   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.5990    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -2.1901    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -1.1912   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   -2.4670    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   -0.9703    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -1.5608    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397    0.1837    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481    1.1449    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    1.4206    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.4162    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.4873    3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.6057    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.7367    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.8011   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.8370    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.9025    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.9481   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311    1.2612    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827   -0.4284   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.4914    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    0.4569    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156   -1.2757    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9581   -1.9146   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468   -2.8366   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4476   -2.7066   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    1.1157   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    1.2146   -4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    1.9579   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.9177   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.7169   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.5947   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 26 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END


  Mrv0541 02231218062D          

 33 34  0  0  0  0            999 V2000
    5.6655   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042013

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

> <INCHI_KEY>
GFWRVVCDTLRWPK-KPKJPENVSA-N

> <FORMULA>
C27H30O6

> <MOLECULAR_WEIGHT>
450.5235

> <EXACT_MASS>
450.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.219971887580826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.6177869996666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.770414698599982

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2167386683503345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418970739163133

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
130.5876

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sofalcone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042013
     RDKit          3D
Sofalcone
 63 64  0  0  0  0  0  0  0  0999 V2000
    9.4196   -1.6965    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -0.6078    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -0.7384    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    0.3889    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    0.4648    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.4650    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.5334    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.5392    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.6064    2.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.6727    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7420    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.8065   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.8788   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9249   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.9137   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.8876    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    0.9253    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645    0.9932    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.0303    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0699    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -0.1497   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3322   -0.9217    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1405   -0.5126    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6313   -2.1383   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    1.0224   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.9822   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.0126   -2.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.0574   -3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.1617   -3.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -1.1023   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.2673   -4.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.6677   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.5990    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -2.1901    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -1.1912   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   -2.4670    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   -0.9703    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -1.5608    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397    0.1837    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481    1.1449    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    1.4206    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.4162    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.4873    3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.6057    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.7367    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.8011   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.8370    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.9025    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.9481   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311    1.2612    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827   -0.4284   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.4914    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    0.4569    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156   -1.2757    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9581   -1.9146   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468   -2.8366   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4476   -2.7066   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    1.1157   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    1.2146   -4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    1.9579   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.9177   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.7169   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.5947   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 26 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.576  -5.775   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.908  -1.155   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      17.244   5.775   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.242   1.155   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907  -1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.241   0.385   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.576  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.242  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576  -4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.242  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.909  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.909  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.576   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.243   3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.909  -6.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.909   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.909   2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.910   5.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.243   5.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.577   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.577   5.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.910   3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.909  -8.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.243  -8.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.244   7.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.574  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.578   8.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.578   9.625   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.243 -10.395   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.577  -8.085   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.911  10.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.244  10.395   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.241  -1.155   0.000  0.00  0.00           C+0
CONECT    1    9   15                                                       
CONECT    2    8   26                                                       
CONECT    3   18   25                                                       
CONECT    4   13                                                            
CONECT    5   33                                                            
CONECT    6   33                                                            
CONECT    7    8   11   13                                                  
CONECT    8    2    7   10                                                  
CONECT    9    1   10   12                                                  
CONECT   10    8    9                                                       
CONECT   11    7   12                                                       
CONECT   12    9   11                                                       
CONECT   13    4    7   16                                                  
CONECT   14   17   19   20                                                  
CONECT   15    1   23                                                       
CONECT   16   13   17                                                       
CONECT   17   14   16                                                       
CONECT   18    3   21   22                                                  
CONECT   19   14   21                                                       
CONECT   20   14   22                                                       
CONECT   21   18   19                                                       
CONECT   22   18   20                                                       
CONECT   23   15   24                                                       
CONECT   24   23   29   30                                                  
CONECT   25    3   27                                                       
CONECT   26    2   33                                                       
CONECT   27   25   28                                                       
CONECT   28   27   31   32                                                  
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   28                                                            
CONECT   32   28                                                            
CONECT   33    5    6   26                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0042013
HETATM    1  C1  UNL     1       9.420  -1.697   0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.912  -0.608   1.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.309  -0.738   1.717  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.125   0.389   1.547  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.749   0.465   1.025  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.779   0.465   2.043  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.441   0.533   1.661  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.422   0.539   2.587  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.103   0.606   2.214  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.728   0.673   0.870  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.284   0.742   0.573  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.779   0.806  -0.620  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.525   0.879  -1.149  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.539   0.925  -2.462  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.845   0.914  -0.580  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.105   0.888   0.763  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.385   0.925   1.265  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.465   0.993   0.383  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.710   1.030   0.949  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.968   1.070   0.410  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.279  -0.150  -0.359  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.332  -0.922   0.013  1.00  0.00           C  
HETATM   23  C20 UNL     1      -9.140  -0.513   1.187  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.631  -2.138  -0.766  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.238   1.022  -0.973  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.954   0.982  -1.440  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.733   1.013  -2.793  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.761   1.057  -3.734  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.600  -0.162  -3.676  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.297  -1.102  -2.900  1.00  0.00           O  
HETATM   31  O6  UNL     1      -5.724  -0.267  -4.482  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.727   0.668  -0.054  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.059   0.599   0.341  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.510  -2.190   0.708  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.144  -1.191  -0.645  1.00  0.00           H  
HETATM   36  H3  UNL     1      10.170  -2.467   0.130  1.00  0.00           H  
HETATM   37  H4  UNL     1      12.006  -0.970   0.861  1.00  0.00           H  
HETATM   38  H5  UNL     1      11.323  -1.561   2.462  1.00  0.00           H  
HETATM   39  H6  UNL     1      11.640   0.184   2.249  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.548   1.145   2.219  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.664   1.421   0.435  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.562  -0.416   0.381  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.712   0.487   3.641  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.357   0.606   3.017  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.625   0.737   1.406  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.629   0.801  -1.396  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.318   0.837   1.509  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.561   0.902   2.349  1.00  0.00           H  
HETATM   49  H16 UNL     1      -7.083   1.948  -0.278  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.731   1.261   1.204  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.683  -0.428  -1.202  1.00  0.00           H  
HETATM   52  H19 UNL     1      -8.430  -0.491   2.063  1.00  0.00           H  
HETATM   53  H20 UNL     1      -9.643   0.457   1.050  1.00  0.00           H  
HETATM   54  H21 UNL     1      -9.916  -1.276   1.398  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.958  -1.915  -1.804  1.00  0.00           H  
HETATM   56  H23 UNL     1      -7.747  -2.837  -0.767  1.00  0.00           H  
HETATM   57  H24 UNL     1      -9.448  -2.707  -0.288  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.094   1.116  -1.665  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.365   1.215  -4.766  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.400   1.958  -3.543  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.476  -0.918  -4.310  1.00  0.00           H  
HETATM   62  H29 UNL     1       3.501   0.717  -1.103  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.859   0.595  -0.400  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7
CONECT    7    8    8   33
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   32
CONECT   11   12   12   45
CONECT   12   13   46
CONECT   13   14   14   15
CONECT   15   16   16   26
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   25
CONECT   19   20
CONECT   20   21   49   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   55   56   57
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28
CONECT   28   29   59   60
CONECT   29   30   30   31
CONECT   31   61
CONECT   32   33   33   62
CONECT   33   63
END

HMDB0042013
     RDKit          3D
Sofalcone
 63 64  0  0  0  0  0  0  0  0999 V2000
    9.4196   -1.6965    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -0.6078    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -0.7384    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    0.3889    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    0.4648    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.4650    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.5334    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.5392    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.6064    2.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.6727    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.7420    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.8065   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.8788   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.9249   -2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.9137   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    0.8876    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    0.9253    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645    0.9932    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.0303    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0699    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -0.1497   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3322   -0.9217    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1405   -0.5126    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6313   -2.1383   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    1.0224   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.9822   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.0126   -2.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.0574   -3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.1617   -3.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -1.1023   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.2673   -4.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.6677   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.5990    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -2.1901    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -1.1912   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   -2.4670    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   -0.9703    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -1.5608    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397    0.1837    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481    1.1449    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    1.4206    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.4162    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.4873    3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.6057    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.7367    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.8011   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.8370    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.9025    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.9481   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311    1.2612    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827   -0.4284   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.4914    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    0.4569    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156   -1.2757    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9581   -1.9146   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468   -2.8366   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4476   -2.7066   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    1.1157   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    1.2146   -4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    1.9579   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.9177   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.7169   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.5947   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 26 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acid	ChEBI
Lavin	ChEBI
Sofalcona	ChEBI
Sofalconum	ChEBI
Solon	ChEBI
SU-88	ChEBI
Tofalcone	ChEBI
2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetate	Generator
SU 88	HMDB
2-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone	HMDB

Chemical Formula

C₂₇H₃₀O₆

Average Molecular Weight

450.5235

Monoisotopic Molecular Weight

450.204238692

IUPAC Name

2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid

Traditional Name

sofalcone

CAS Registry Number

64506-49-6

SMILES

CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1

InChI Identifier

InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

InChI Key

GFWRVVCDTLRWPK-KPKJPENVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Phenoxyacetate
Phenoxy compound
Aryl ketone
Styrene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042013)

Source

Exogenous

Exogenous (HMDB: HMDB0042013)

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
Water Solubility	0.00067 g/L	ALOGPS
logP	4.94	ALOGPS
logP	5.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	130.59 m³·mol⁻¹	ChemAxon
Polarizability	51.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	207.117	30932474
DeepCCS	[M-H]-	204.722	30932474
DeepCCS	[M-2H]-	237.604	30932474
DeepCCS	[M+Na]+	213.03	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.93 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7064 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3556.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	384.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	762.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	791.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1702.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	735.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1566.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	541.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sofalcone	CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1	6018.1	Standard polar	33892256
Sofalcone	CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1	3642.6	Standard non polar	33892256
Sofalcone	CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1	3870.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sofalcone,1TMS,isomer #1	CC(C)=CCOC1=CC=C(/C=C/C(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(=O)O[Si](C)(C)C)C=C1	3758.4	Semi standard non polar	33892256
Sofalcone,1TBDMS,isomer #1	CC(C)=CCOC1=CC=C(/C=C/C(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1	4001.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sofalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4119200000-2d169393c995b088d9c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sofalcone GC-MS (1 TMS) - 70eV, Positive	splash10-0fe0-8011920000-b72c031f84f3f6e04c6f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sofalcone 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 - Sofalcone 10V, Positive-QTOF	splash10-0uxr-2233900000-eb3ab6cedde39c726595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 20V, Positive-QTOF	splash10-014i-9324300000-a6969b63ad5c424788ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 40V, Positive-QTOF	splash10-014i-9827000000-301b888fa2e0ccaaf54e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 10V, Negative-QTOF	splash10-000t-1126900000-244747e4215c3d53abaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 20V, Negative-QTOF	splash10-0089-0129000000-0d3892a875921126055d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 40V, Negative-QTOF	splash10-0229-1139000000-7e8fa29688eff1c8d731	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 10V, Negative-QTOF	splash10-03di-0009000000-803c89e43b7068d95738	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 20V, Negative-QTOF	splash10-0adr-2009000000-a29552c57982106b1abd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 40V, Negative-QTOF	splash10-08fr-1009000000-bcf3d05d2186d523f9b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 10V, Positive-QTOF	splash10-0ue9-1009600000-8bbf57cf03cd896f4f6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 20V, Positive-QTOF	splash10-014i-9005300000-8b40b2cec01a9eb997b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sofalcone 40V, Positive-QTOF	splash10-0ldl-9313000000-8b8bcf9751a404a6d99f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

DB05197

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sofalcone

METLIN ID

Not Available

PubChem Compound

5282219

PDB ID

Not Available

ChEBI ID

135732

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 Sofalcone (HMDB0042013)

MOL for HMDB0042013 (Sofalcone)

3D MOL for HMDB0042013 (Sofalcone)

3D SDF for HMDB0042013 (Sofalcone)

3D-SDF for HMDB0042013 (Sofalcone)

PDB for HMDB0042013 (Sofalcone)

3D PDB for HMDB0042013 (Sofalcone)

SMILES for HMDB0042013 (Sofalcone)

INCHI for HMDB0042013 (Sofalcone)

Structure for HMDB0042013 (Sofalcone)

3D Structure for HMDB0042013 (Sofalcone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra