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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:27:36 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039917

Secondary Accession Numbers

HMDB39917

Metabolite Identification

Common Name

1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone

Description

1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone has been detected, but not quantified in, fruits. This could make 1,3-dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone.

Structure

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


  Mrv0541 05061311292D          

 32 34  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
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 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 30  5  1  0  0  0  0
 30 20  1  0  0  0  0
 31  6  1  0  0  0  0
 31 25  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0039917
     RDKit          3D
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-bu...
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7911    2.3194    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.3957    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2210    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    0.5275    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -0.7981    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.8441   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.0156   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.2626   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.7621   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -2.0642   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.5592   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2960   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.8486   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -2.6572   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.2560   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -3.0497   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -4.3301   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.9970   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5760   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.0964   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.1299   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    1.1941    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.1612    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.6270    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.5567    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    2.2596    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.5847   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.2007   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.3263   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.2879   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.5008   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.7375   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    2.9610    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4233    0.7550    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.9166    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2994    1.9188   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.2643   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -3.0425   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -3.6422   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -4.8575   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -4.9106   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -4.3426   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.7512   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.7441   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    0.5734   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0572   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    1.3972   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.7275    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.6425    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    1.6111    4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    2.4878    4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    2.9166    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    2.8453    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    1.4475    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.3555    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
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  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 11 12  1  0
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 13 14  2  0
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 16 17  1  0
 15 18  2  0
 18 19  1  0
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 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
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 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 27 13  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
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 25 54  1  0
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 32 60  1  0
M  END


  Mrv0541 05061311292D          

 32 34  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
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 23 15  2  0  0  0  0
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 25 14  1  0  0  0  0
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 29 24  2  0  0  0  0
 30  5  1  0  0  0  0
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 31  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039917

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3

> <INCHI_KEY>
WLIFKNBFUXEMLY-UHFFFAOYSA-N

> <FORMULA>
C25H28O7

> <MOLECULAR_WEIGHT>
440.4856

> <EXACT_MASS>
440.18350325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92992539210621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.971423647666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.358291051596522

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.773147920588282

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0530288598163624

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
122.63309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039917
     RDKit          3D
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-bu...
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7911    2.3194    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.3957    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2210    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    0.5275    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -0.7981    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.8441   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.0156   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.2626   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.7621   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -2.0642   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.5592   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2960   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.8486   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -2.6572   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.2560   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -3.0497   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -4.3301   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.9970   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5760   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.0964   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.1299   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    1.1941    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.1612    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.6270    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.5567    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    2.2596    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.5847   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.2007   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.3263   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.2879   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.5008   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.7375   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    2.9610    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.4446   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.7482    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.6155    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844    2.2457    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.7550    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.9166    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    0.7251   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.9188   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.2643   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -3.0425   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -3.6422   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -4.8575   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -4.9106   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -4.3426   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.7512   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.7441   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    0.5734   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0572   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    1.3972   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.7275    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.6425    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    1.6111    4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    2.4878    4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    2.9166    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    2.8453    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    1.4475    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.3555    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 27 13  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 32 60  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       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4   16                                                  
CONECT   14    8   21   25                                                  
CONECT   15    9   17   23                                                  
CONECT   16    9   13   26                                                  
CONECT   17   10   15   27                                                  
CONECT   18   10   22   32                                                  
CONECT   19   11   21   32                                                  
CONECT   20   11   25   30                                                  
CONECT   21   14   19   24                                                  
CONECT   22   18   23   24                                                  
CONECT   23   15   22   28                                                  
CONECT   24   21   22   29                                                  
CONECT   25   14   20   31                                                  
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30    5   20                                                       
CONECT   31    6   25                                                       
CONECT   32   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0039917
HETATM    1  C1  UNL     1       6.791   2.319   0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.403   1.396   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.136   1.221   2.161  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.237   0.528   0.582  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.532  -0.798   0.738  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.608   0.844  -0.744  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.473  -0.016  -1.040  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.574  -1.263  -1.570  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.816  -1.762  -1.924  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.445  -2.064  -1.778  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.185  -1.559  -1.430  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.122  -2.296  -1.618  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.064  -1.849  -1.302  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.187  -2.657  -1.510  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.460  -2.256  -1.200  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.589  -3.050  -1.398  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.430  -4.330  -1.941  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.617  -0.997  -0.663  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.920  -0.576  -0.344  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.658   0.096  -1.378  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.546  -0.130  -0.426  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.779   1.194   0.173  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.894   1.161   1.645  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.928   1.627   2.315  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.976   1.557   3.825  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.105   2.260   1.669  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.296  -0.585  -0.753  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.177   0.201  -0.550  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.355   1.326  -0.060  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.066  -0.288  -0.889  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.196   0.501  -0.686  1.00  0.00           C  
HETATM   32  O7  UNL     1       2.115   1.738  -0.164  1.00  0.00           O  
HETATM   33  H1  UNL     1       7.654   2.961   0.232  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.259   2.445  -0.919  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.448   0.748   2.889  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.055   0.616   2.016  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.384   2.246   2.547  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.423   0.755   1.348  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.067  -0.917   1.566  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.371   0.725  -1.567  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.299   1.919  -0.769  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.679  -1.264  -1.852  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.546  -3.043  -2.196  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.022  -3.642  -1.937  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.571  -4.857  -1.486  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.355  -4.911  -1.641  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.400  -4.343  -3.062  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.393   0.751  -0.902  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.191  -0.744  -1.913  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.986   0.573  -2.100  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.309   2.057  -0.272  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.888   1.397  -0.138  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.084   0.728   2.263  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.475   0.643   4.195  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.018   1.611   4.198  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.483   2.488   4.169  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.743   2.917   0.847  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.706   2.845   2.405  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.750   1.448   1.284  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.468   2.355   0.163  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    4
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39
CONECT    6    7   40   41
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   42
CONECT   10   11   11   43
CONECT   11   12   30
CONECT   12   13
CONECT   13   14   14   27
CONECT   14   15   44
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   45   46   47
CONECT   18   19   21
CONECT   19   20
CONECT   20   48   49   50
CONECT   21   22   27   27
CONECT   22   23   51   52
CONECT   23   24   24   53
CONECT   24   25   26
CONECT   25   54   55   56
CONECT   26   57   58   59
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31
CONECT   31   32
CONECT   32   60
END

HMDB0039917
     RDKit          3D
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-bu...
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7911    2.3194    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.3957    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2210    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    0.5275    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -0.7981    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.8441   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.0156   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.2626   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.7621   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -2.0642   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.5592   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2960   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.8486   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -2.6572   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.2560   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -3.0497   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -4.3301   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.9970   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.5760   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.0964   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.1299   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    1.1941    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.1612    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.6270    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.5567    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    2.2596    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.5847   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.2007   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.3263   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.2879   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.5008   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.7375   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    2.9610    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    2.4446   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.7482    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.6155    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844    2.2457    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.7550    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.9166    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    0.7251   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.9188   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.2643   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -3.0425   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -3.6422   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -4.8575   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -4.9106   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -4.3426   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934    0.7512   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.7441   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    0.5734   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0572   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    1.3972   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.7275    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    0.6425    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    1.6111    4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    2.4878    4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    2.9166    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    2.8453    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    1.4475    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.3555    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 27 13  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₇

Average Molecular Weight

440.4856

Monoisotopic Molecular Weight

440.18350325

IUPAC Name

1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O

InChI Identifier

InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3

InChI Key

WLIFKNBFUXEMLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
8-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039917)

Cellular substructure

Membrane (HMDB: HMDB0039917)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039917)

Source

Exogenous

Food

Food (HMDB: HMDB0039917)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039917)

Not Available

Nutrient (HMDB: HMDB0039917)

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	0.016 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.97	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.63 m³·mol⁻¹	ChemAxon
Polarizability	47.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.605	31661259
DarkChem	[M-H]-	202.467	31661259
DeepCCS	[M+H]+	200.298	30932474
DeepCCS	[M-H]-	197.903	30932474
DeepCCS	[M-2H]-	230.786	30932474
DeepCCS	[M+Na]+	206.211	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone	COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O	5409.3	Standard polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone	COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O	3469.1	Standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone	COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O	3811.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TMS,isomer #1	C=C(C)C(O)CC1=C(O[Si](C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O	3488.4	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TMS,isomer #2	C=C(C)C(CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O)O[Si](C)(C)C	3472.6	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TMS,isomer #3	C=C(C)C(O)CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3447.7	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TMS,isomer #1	C=C(C)C(CC1=C(O[Si](C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O)O[Si](C)(C)C	3397.1	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TMS,isomer #2	C=C(C)C(O)CC1=C(O[Si](C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3401.6	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TMS,isomer #3	C=C(C)C(CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3363.3	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,3TMS,isomer #1	C=C(C)C(CC1=C(O[Si](C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C)O[Si](C)(C)C	3387.9	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TBDMS,isomer #1	C=C(C)C(O)CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O	3699.7	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TBDMS,isomer #2	C=C(C)C(CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	3722.8	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,1TBDMS,isomer #3	C=C(C)C(O)CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3677.1	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TBDMS,isomer #1	C=C(C)C(CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O)O[Si](C)(C)C(C)(C)C	3861.1	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TBDMS,isomer #2	C=C(C)C(O)CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3827.1	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,2TBDMS,isomer #3	C=C(C)C(CC1=C(O)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3805.4	Semi standard non polar	33892256
1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone,3TBDMS,isomer #1	C=C(C)C(CC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(OC)=C(OC)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4004.7	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 - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3039800000-d2844826b5933b45918c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-3100059000-4cc311073a3d444747c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 10V, Positive-QTOF	splash10-00dl-1004900000-cddecde2f804992eb7b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 20V, Positive-QTOF	splash10-00xr-9006300000-a4589521f2ed24928518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 40V, Positive-QTOF	splash10-01b9-7119100000-86fc71e225f86da430f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 10V, Negative-QTOF	splash10-000i-1001900000-83aaade86f64337c6d82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 20V, Negative-QTOF	splash10-0079-2009500000-5a7515d9a2b38d843100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 40V, Negative-QTOF	splash10-01c9-9113000000-16df8abc6b6b97d9506a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 10V, Negative-QTOF	splash10-000i-0000900000-2b09dfdc99dbb017e0ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 20V, Negative-QTOF	splash10-0fe0-1009300000-520896cba6fa69f61cf7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 40V, Negative-QTOF	splash10-0f79-1009100000-c706b2c186bba1fcf863	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 10V, Positive-QTOF	splash10-00xu-0007900000-c694627d4fc6aa487447	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 20V, Positive-QTOF	splash10-014i-1009400000-7526e869bf1a7fc46d8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 40V, Positive-QTOF	splash10-0udi-2019000000-ee224b0fa6cf3d2b1154	2021-09-24	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

FDB019579

KNApSAcK ID

Not Available

Chemspider ID

35014897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101193829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone (HMDB0039917)

MOL for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

3D MOL for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

3D SDF for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

3D-SDF for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

PDB for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

3D PDB for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

SMILES for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

INCHI for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

Structure for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

3D Structure for HMDB0039917 (1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra