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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:19 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037299

Secondary Accession Numbers

HMDB37299

Metabolite Identification

Common Name

6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid

Description

6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 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. 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid has been detected, but not quantified in, fruits. This could make 6,8-dihydroxy-1,7-diprenylxanthone-2-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid.

Structure

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

  Mrv0541 05061309412D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    5.0013    3.7125    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
    4.2868    3.3000    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
    5.0013    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    4.2868    2.4750    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
    0.7145    1.2375    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
    2.1434    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
    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
    5.7158    2.4750    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
    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0037299
     RDKit          3D
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8957   -1.2160    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.0488    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.2765    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.0189    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.1334    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.8465    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.9286   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    1.2917   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.6555   -2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.2981   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    0.0332   -2.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.3079   -2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.5702   -3.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.9184   -3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.0285   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -1.4349   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -1.4105   -3.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -1.8432   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.7695   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8417    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.3416    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.3392    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    1.6888    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -0.8177    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.4081   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.1318   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.1928    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.2267   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.4922    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3937    1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -1.4079    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.1202    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -2.0701    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5886    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.1050    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    2.1020    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.0001    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.9746    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.4935    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    1.3508   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.7076   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.4934   -4.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.1282   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -2.8108   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.6422    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.3507    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.3095    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    2.4803    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    1.8372    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.6379    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -1.7915    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.6684    3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122   -0.7513    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5632    2.5231 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 30 54  1  0
M  END

  Mrv0541 05061309412D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    5.0013    3.7125    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
    4.2868    3.3000    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
    5.0013    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    4.2868    2.4750    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
    0.7145    1.2375    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
    2.1434    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
    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
    5.7158    2.4750    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
    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037299

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-12(2)5-7-14-15(24(28)29)9-10-18-20(14)23(27)21-19(30-18)11-17(25)16(22(21)26)8-6-13(3)4/h5-6,9-11,25-26H,7-8H2,1-4H3,(H,28,29)

> <INCHI_KEY>
PMZNKPZOEBJGNV-UHFFFAOYSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.4438

> <EXACT_MASS>
408.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51478559232709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
6.117226483666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.422423458671058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9444816977934116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232134125572679

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.51989999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxoxanthene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037299
     RDKit          3D
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8957   -1.2160    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.0488    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.2765    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.0189    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.1334    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.8465    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.9286   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    1.2917   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.6555   -2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.2981   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    0.0332   -2.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.3079   -2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.5702   -3.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.9184   -3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.0285   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -1.4349   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -1.4105   -3.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -1.8432   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.7695   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8417    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.3416    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.3392    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    1.6888    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -0.8177    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.4081   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.1318   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.1928    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.2267   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.4922    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3937    1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -1.4079    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.1202    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -2.0701    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5886    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.1050    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    2.1020    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.0001    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.9746    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.4935    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    1.3508   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.7076   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.4934   -4.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.1282   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -2.8108   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.6422    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.3507    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.3095    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    2.4803    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    1.8372    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.6379    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -1.7915    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.6684    3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122   -0.7513    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5632    2.5231 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 30 54  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   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   9.240   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   8.470   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       8.002   4.620   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   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      10.669   4.620   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       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   30  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    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   16                                                       
CONECT    9   10   15                                                       
CONECT   10    9   18                                                       
CONECT   11   17   19                                                       
CONECT   12    1    2    5                                                  
CONECT   13    3    4    6                                                  
CONECT   14    7   15   20                                                  
CONECT   15    9   14   24                                                  
CONECT   16    8   17   22                                                  
CONECT   17   11   16   25                                                  
CONECT   18   10   20   30                                                  
CONECT   19   11   21   30                                                  
CONECT   20   14   18   23                                                  
CONECT   21   19   22   23                                                  
CONECT   22   16   21   26                                                  
CONECT   23   20   21   27                                                  
CONECT   24   15   28   29                                                  
CONECT   25   17                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0037299
HETATM    1  C1  UNL     1       6.896  -1.216   1.712  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.105   0.049   1.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.899   1.277   1.236  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.794  -0.019   1.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.871   1.133   1.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.918   0.847   0.173  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.364   0.929  -1.135  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.698   1.292  -1.409  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.500   0.656  -2.179  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.183   0.298  -1.929  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.343   0.033  -2.897  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.908  -0.308  -2.658  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.742  -0.570  -3.717  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.030  -0.918  -3.475  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.567  -1.029  -2.169  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.963  -1.435  -2.084  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.635  -1.411  -3.185  1.00  0.00           O  
HETATM   18  O4  UNL     1      -5.662  -1.843  -0.999  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.742  -0.769  -1.098  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.228  -0.842   0.299  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.938   0.342   0.777  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.046   0.339   1.430  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.631   1.689   1.837  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.851  -0.818   1.898  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.410  -0.408  -1.375  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.543  -0.132  -0.359  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.916  -0.193   0.822  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.775   0.227  -0.630  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.610   0.492   0.440  1.00  0.00           C  
HETATM   30  O6  UNL     1       1.111   0.394   1.710  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.012  -1.408   2.798  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.911  -1.120   1.277  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.323  -2.070   1.279  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.878   1.589   0.179  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.987   1.105   1.468  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.581   2.102   1.912  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.334  -1.000   1.703  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.545   1.975   0.939  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.389   1.494   2.188  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.010   1.351  -2.366  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.802   0.708  -3.205  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.352  -0.493  -4.745  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.695  -1.128  -4.316  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.972  -2.811  -0.832  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.048  -1.642   0.248  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.560  -1.351   1.020  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.455   1.310   0.541  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.260   2.480   1.158  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.307   1.837   2.881  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.745   1.638   1.785  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.396  -1.792   1.742  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.965  -0.668   3.013  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.912  -0.751   1.521  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.641   0.563   2.523  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   40
CONECT    9   10   10   41
CONECT   10   11   28
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   19
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   25   25
CONECT   20   21   45   46
CONECT   21   22   22   47
CONECT   22   23   24
CONECT   23   48   49   50
CONECT   24   51   52   53
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   54
END

HMDB0037299
     RDKit          3D
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8957   -1.2160    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.0488    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    1.2765    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.0189    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.1334    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.8465    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.9286   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    1.2917   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.6555   -2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.2981   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    0.0332   -2.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.3079   -2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.5702   -3.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.9184   -3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.0285   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -1.4349   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -1.4105   -3.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -1.8432   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.7695   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8417    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.3416    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.3392    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    1.6888    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -0.8177    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.4081   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.1318   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.1928    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.2267   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.4922    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3937    1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -1.4079    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.1202    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -2.0701    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5886    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.1050    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    2.1020    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.0001    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.9746    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.4935    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    1.3508   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.7076   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.4934   -4.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.1282   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -2.8108   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.6422    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.3507    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.3095    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    2.4803    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    1.8372    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.6379    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -1.7915    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.6684    3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122   -0.7513    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5632    2.5231 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 28 10  1  0
 25 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylate	Generator
6,8-Dihydroxy-1,7-bis(3-methyl-2-butenyl)-9-oxo-9H-xanthene-2-carboxylic acid	HMDB
6,8-Dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₄O₆

Average Molecular Weight

408.4438

Monoisotopic Molecular Weight

408.1572885

IUPAC Name

6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylic acid

Traditional Name

6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxoxanthene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O

InChI Identifier

InChI=1S/C24H24O6/c1-12(2)5-7-14-15(24(28)29)9-10-18-20(14)23(27)21-19(30-18)11-17(25)16(22(21)26)8-6-13(3)4/h5-6,9-11,25-26H,7-8H2,1-4H3,(H,28,29)

InChI Key

PMZNKPZOEBJGNV-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037299)
Cell membrane (HMDB: HMDB0037299)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037299)

Source

Exogenous

Exogenous (HMDB: HMDB0037299)

Food

Food (HMDB: HMDB0037299)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037299)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037299)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 206 °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	0.0042 g/L	ALOGPS
logP	3.92	ALOGPS
logP	6.12	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	44.51 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]+	196.831	31661259
DarkChem	[M-H]-	194.733	31661259
DeepCCS	[M+H]+	197.109	30932474
DeepCCS	[M-H]-	194.751	30932474
DeepCCS	[M-2H]-	228.266	30932474
DeepCCS	[M+Na]+	203.494	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O	5215.4	Standard polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O	3258.2	Standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid	CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O	3572.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3523.2	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3520.2	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O	3544.1	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3495.6	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3418.1	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3432.0	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3449.9	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3752.1	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3743.0	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,1TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O	3770.0	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(C(=O)O)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3952.6	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3869.8	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O	3923.0	Semi standard non polar	33892256
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4061.1	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 - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1019000000-9a8fe3feb4c0cf78c704	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-2000079000-baf3ce087cbbd232c928	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 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 - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 10V, Positive-QTOF	splash10-0a4i-0009400000-8e223e8c0524300b886d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 20V, Positive-QTOF	splash10-0r00-0009000000-3cc3a682d34c75511576	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-1229000000-ad7592e3a7e8a54a72f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 10V, Negative-QTOF	splash10-0a4i-0005900000-3ab7ee76895c964d14db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 20V, Negative-QTOF	splash10-08fr-0019300000-e2ea5906c38e91c226ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 40V, Negative-QTOF	splash10-054w-1956000000-cb17a097fffff0f5e247	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 10V, Positive-QTOF	splash10-0udi-0009200000-70c754cbb19a7abf1447	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 20V, Positive-QTOF	splash10-0zg0-0029100000-24d82238ce09b59d98cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-6039000000-98b561de0cb94be750a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 10V, Negative-QTOF	splash10-08fr-0009800000-89b2f7a8c36c56dd7caa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 20V, Negative-QTOF	splash10-08fr-0029300000-ccac90dbef8b2da9983c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid 40V, Negative-QTOF	splash10-0535-2679000000-c64ef73f32eb43a0cd98	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

FDB016318

KNApSAcK ID

Not Available

Chemspider ID

30777182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67261975

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 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid (HMDB0037299)

MOL for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

3D MOL for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

3D SDF for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

3D-SDF for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

PDB for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

3D PDB for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

SMILES for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

INCHI for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

Structure for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

3D Structure for HMDB0037299 (6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra