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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:15 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037298

Secondary Accession Numbers

HMDB37298

Metabolite Identification

Common Name

1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone

Description

1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone has been detected, but not quantified in, fruits. This could make 1,3,8-trihydroxy-4-methyl-2,7-diprenylxanthone a potential biomarker for the consumption of these foods. 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 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 very few articles have been published on 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone.

Structure

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


  Mrv0541 05061309412D          

 29 31  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    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
    2.8579    2.4750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
M  END

HMDB0037298
     RDKit          3D
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone
 55 57  0  0  0  0  0  0  0  0999 V2000
   -6.9125    2.2663    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    1.1768   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    1.4498   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080    0.0849    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.0536   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.3342   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.3971    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -2.6212    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.8068    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -2.0432    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -1.3249    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.6609    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -2.8417    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.8662    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.1752    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.2128   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.0798   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    0.4641   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.0289    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    2.3388    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.3474    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.5648   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.6444   -1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.2343   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.0413   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0072   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.7434   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.4611   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    0.5696   -1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110    2.1681    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    3.2604    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741    2.0544    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    2.1630   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    2.0216   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.5636   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -0.0294    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.8189   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428   -1.9890   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -3.0501    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.4711    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -3.6716    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.1975    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -2.4476    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.9533    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    1.2389   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    2.0802   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.4967   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.1636    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    2.5212    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    2.3609    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    0.5952   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.6426    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7546    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.0690   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.2640   -1.9344 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 27  9  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 29 55  1  0
M  END


  Mrv0541 05061309412D          

 29 31  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    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
    2.8579    2.4750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037298

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O5/c1-12(2)6-8-15-9-11-17-18(21(15)26)23(28)19-22(27)16(10-7-13(3)4)20(25)14(5)24(19)29-17/h6-7,9,11,25-27H,8,10H2,1-5H3

> <INCHI_KEY>
QPSZSDVSMAQDTD-UHFFFAOYSA-N

> <FORMULA>
C24H26O5

> <MOLECULAR_WEIGHT>
394.4602

> <EXACT_MASS>
394.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82119194682907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
7.319499643333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.419153657377786

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.765648751433642

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177504360190697

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
116.28579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037298
     RDKit          3D
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone
 55 57  0  0  0  0  0  0  0  0999 V2000
   -6.9125    2.2663    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    1.1768   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    1.4498   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080    0.0849    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.0536   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.3342   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.3971    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -2.6212    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.8068    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -2.0432    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -1.3249    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.6609    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -2.8417    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.8662    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.1752    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.2128   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.0798   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    0.4641   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.0289    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    2.3388    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.3474    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.5648   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.6444   -1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.2343   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.0413   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0072   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.7434   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.4611   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    0.5696   -1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110    2.1681    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    3.2604    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741    2.0544    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    2.1630   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    2.0216   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.5636   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -0.0294    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.8189   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428   -1.9890   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -3.0501    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.4711    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -3.6716    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.1975    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -2.4476    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.9533    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    1.2389   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    2.0802   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.4967   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.1636    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    2.5212    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    2.3609    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    0.5952   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.6426    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7546    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.0690   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.2640   -1.9344 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 27  9  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 29 55  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      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    8   12                                                       
CONECT    7   10   13                                                       
CONECT    8    6   15                                                       
CONECT    9   11   15                                                       
CONECT   10    7   16                                                       
CONECT   11    9   17                                                       
CONECT   12    1    2    6                                                  
CONECT   13    3    4    7                                                  
CONECT   14    5   20   24                                                  
CONECT   15    8    9   21                                                  
CONECT   16   10   20   22                                                  
CONECT   17   11   18   29                                                  
CONECT   18   17   21   23                                                  
CONECT   19   22   23   24                                                  
CONECT   20   14   16   25                                                  
CONECT   21   15   18   26                                                  
CONECT   22   16   19   27                                                  
CONECT   23   18   19   28                                                  
CONECT   24   14   19   29                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   17   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0037298
HETATM    1  C1  UNL     1      -6.913   2.266   0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.368   1.177  -0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.411   1.450  -1.898  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.908   0.085   0.093  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.349  -1.054  -0.658  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.960  -1.334  -0.236  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.687  -2.397   0.578  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.380  -2.621   0.951  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.344  -1.807   0.528  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.108  -2.043   0.900  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.929  -1.325   0.547  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.201  -1.661   0.997  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.418  -2.842   1.886  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.250  -0.866   0.592  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.543  -1.175   1.028  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.049   0.213  -0.222  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.157   1.080  -0.675  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.477   0.464  -0.374  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.371   1.029   0.414  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.127   2.339   1.072  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.663   0.347   0.663  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.761   0.565  -0.687  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.616   1.644  -1.492  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.704  -0.234  -0.279  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.595   0.041  -0.689  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.849   1.007  -1.430  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.655  -0.743  -0.292  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.962  -0.461  -0.707  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.316   0.570  -1.511  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.011   2.168   0.397  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.548   3.260   0.109  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.574   2.054   1.466  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.258   2.163  -2.139  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.509   2.022  -2.265  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.631   0.564  -2.523  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.922  -0.029   1.188  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.390  -0.819  -1.748  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.943  -1.989  -0.519  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.488  -3.050   0.922  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.135  -3.471   1.606  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.921  -3.672   1.381  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.415  -3.197   2.197  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.000  -2.448   2.762  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.745  -1.953   1.625  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.032   1.239  -1.769  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.067   2.080  -0.187  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.711  -0.497  -0.837  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.106   3.164   0.312  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.863   2.521   1.878  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.112   2.361   1.554  1.00  0.00           H  
HETATM   51  H22 UNL     1       8.427   0.595  -0.087  1.00  0.00           H  
HETATM   52  H23 UNL     1       8.024   0.643   1.683  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.464  -0.755   0.677  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.884   2.069  -1.918  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.822   1.264  -1.934  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   28
CONECT    7    8   39
CONECT    8    9    9   40
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   13   41   42   43
CONECT   14   15   16   16
CONECT   15   44
CONECT   16   17   22
CONECT   17   18   45   46
CONECT   18   19   19   47
CONECT   19   20   21
CONECT   20   48   49   50
CONECT   21   51   52   53
CONECT   22   23   24   24
CONECT   23   54
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   55
END

HMDB0037298
     RDKit          3D
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone
 55 57  0  0  0  0  0  0  0  0999 V2000
   -6.9125    2.2663    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    1.1768   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    1.4498   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080    0.0849    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.0536   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.3342   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.3971    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -2.6212    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.8068    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -2.0432    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -1.3249    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.6609    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -2.8417    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.8662    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.1752    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.2128   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.0798   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    0.4641   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.0289    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    2.3388    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.3474    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.5648   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.6444   -1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.2343   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.0413   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0072   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -0.7434   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.4611   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    0.5696   -1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110    2.1681    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    3.2604    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5741    2.0544    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    2.1630   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    2.0216   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.5636   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -0.0294    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.8189   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428   -1.9890   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -3.0501    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.4711    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -3.6716    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.1975    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -2.4476    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.9533    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    1.2389   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    2.0802   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.4967   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.1636    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    2.5212    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    2.3609    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    0.5952   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.6426    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7546    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.0690   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.2640   -1.9344 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 27  9  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,8-Trihydroxy-4-methyl-2,7-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one	ChEBI
1,3,8-Trihydroxy-4-methyl-2,7-bis(3-methyl-2-butenyl)-9H-xanthen-9-one	ChEBI
1,3,8-Trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)xanthen-9-one	ChEBI
1,3,8-Trihydroxy-4-methyl-2,7-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci	HMDB

Chemical Formula

C₂₄H₂₆O₅

Average Molecular Weight

394.4602

Monoisotopic Molecular Weight

394.178023942

IUPAC Name

1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1

InChI Identifier

InChI=1S/C24H26O5/c1-12(2)6-8-15-9-11-17-18(21(15)26)23(28)19-22(27)16(10-7-13(3)4)20(25)14(5)24(19)29-17/h6-7,9,11,25-27H,8,10H2,1-5H3

InChI Key

QPSZSDVSMAQDTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Chromone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037298)

Cellular substructure

Membrane (HMDB: HMDB0037298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037298)

Source

Exogenous

Food

Food (HMDB: HMDB0037298)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037298)

Not Available

Nutrient (HMDB: HMDB0037298)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 176 °C	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	0.005 g/L	ALOGPS
logP	4.6	ALOGPS
logP	7.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.29 m³·mol⁻¹	ChemAxon
Polarizability	44.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	194.802	31661259
DarkChem	[M-H]-	195.492	31661259
DeepCCS	[M+H]+	199.735	30932474
DeepCCS	[M-H]-	197.377	30932474
DeepCCS	[M-2H]-	231.05	30932474
DeepCCS	[M+Na]+	206.24	30932474
AllCCS	[M+H]+	197.9	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	200.4	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone	CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1	5104.4	Standard polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone	CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1	3325.4	Standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone	CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1	3382.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O[Si](C)(C)C	3425.1	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TMS,isomer #2	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C(=O)C2=C1O	3457.0	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TMS,isomer #3	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O	3467.9	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O[Si](C)(C)C	3315.2	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TMS,isomer #2	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3300.8	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TMS,isomer #3	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C(=O)C2=C1O	3371.1	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,3TMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3299.1	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TBDMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3641.2	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TBDMS,isomer #2	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3676.0	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,1TBDMS,isomer #3	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O	3691.4	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TBDMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3794.6	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TBDMS,isomer #2	CC(C)=CCC1=CC=C2OC3=C(C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3758.5	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,2TBDMS,isomer #3	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3849.3	Semi standard non polar	33892256
1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone,3TBDMS,isomer #1	CC(C)=CCC1=CC=C2OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3919.9	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 - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbl-1109000000-ec70761da7512f28e733	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone GC-MS (3 TMS) - 70eV, Positive	splash10-0002-1000090000-3ac560ee6043aac56e5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 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 - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-23de464c3a45f4de6595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 20V, Negative-QTOF	splash10-0006-0019000000-fc08852bf40bbe03e6a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 40V, Negative-QTOF	splash10-0adi-1935000000-8ce3e6e0d810090686c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-e15c58236ba0b7c972df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 20V, Negative-QTOF	splash10-0006-0009000000-03b61c6fc374d0d0a962	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 40V, Negative-QTOF	splash10-0cfu-3789000000-42e6bc958ccae11600a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 10V, Positive-QTOF	splash10-0002-0009000000-ba2fd023e13be4217090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 20V, Positive-QTOF	splash10-00ks-2019000000-6942416b2fe5171cf2ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 40V, Positive-QTOF	splash10-014i-9366000000-babad07ae106608357bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 10V, Positive-QTOF	splash10-0002-0009000000-de8385fa9faecf998521	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 20V, Positive-QTOF	splash10-000i-0059000000-cdd2d9f71b320ee858d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 40V, Positive-QTOF	splash10-01c0-3095000000-ac4821479dc1798fe1da	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016317

KNApSAcK ID

Not Available

Chemspider ID

30777181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67261902

PDB ID

Not Available

ChEBI ID

143868

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 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone (HMDB0037298)

MOL for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

3D MOL for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

3D SDF for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

3D-SDF for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

PDB for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

3D PDB for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

SMILES for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

INCHI for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

Structure for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

3D Structure for HMDB0037298 (1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra