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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:37 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033328

Secondary Accession Numbers

HMDB33328

Metabolite Identification

Common Name

BR-Xanthone A

Description

BR-Xanthone A belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. BR-Xanthone A has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make BR-xanthone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on BR-Xanthone A.

Structure

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


  Mrv1652309272007462D          

 29 33  0  0  0  0            999 V2000
 9999.6462 9998.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0767 9998.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.032910000.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.504710001.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.787610001.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9770 9999.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5071 9998.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.643710001.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.929310001.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.929310000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6437 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.218410001.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.503910001.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.081310001.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366810001.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366810000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0812 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.504610000.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7901 9999.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7901 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5046 9998.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.506610001.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110001.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5066 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.221110000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.221110001.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 16  1  0  0  0  0
  8 15  1  0  0  0  0
 17  2  1  0  0  0  0
 13  5  1  0  0  0  0
  1 11  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
 20  6  1  0  0  0  0
 13 18  2  0  0  0  0
 23 10  2  0  0  0  0
 29  4  1  0  0  0  0
 29  3  1  0  0  0  0
 25 14  2  0  0  0  0
 17 26  2  0  0  0  0
M  END

HMDB0033328
     RDKit          3D
BR-Xanthone A
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.8581    0.4825   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.0899    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521   -0.4238    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.3357   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.8252    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.7665    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.5424    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.5111    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.2215    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    2.1598   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.8942   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.9370   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.6832   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    3.7487   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    1.3865   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.3250   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.6000   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.3931   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.6096   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.1057   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.1224    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.4275    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.0980   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -1.2177   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -0.1168    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -0.0821    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.2839   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    1.1584   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.8581    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.2378   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -0.3805   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.8933   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.3522    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.4553    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    0.3185    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -2.1313   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.0646   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -1.9486    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -2.8048   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.5459    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    3.9569   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    3.6351   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.2600    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.5868   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.6334    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -2.1688   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.2624   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.0450    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -1.0288    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.7978    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -0.5077   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.6454   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.1012    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29  2  1  0
 21  6  1  0
 20  9  1  0
 17 11  1  0
 28 15  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
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END


  Mrv1652309272007462D          

 29 33  0  0  0  0            999 V2000
 9999.6462 9998.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0767 9998.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.032910000.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.504710001.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.787610001.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9770 9999.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5071 9998.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.643710001.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.929310001.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.929310000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6437 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.218410001.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.503910001.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.081310001.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366810001.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366810000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0812 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.504610000.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7901 9999.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7901 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5046 9998.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.506610001.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110001.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5066 9999.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.221110000.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.221110001.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 16  1  0  0  0  0
  8 15  1  0  0  0  0
 17  2  1  0  0  0  0
 13  5  1  0  0  0  0
  1 11  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
 20  6  1  0  0  0  0
 13 18  2  0  0  0  0
 23 10  2  0  0  0  0
 29  4  1  0  0  0  0
 29  3  1  0  0  0  0
 25 14  2  0  0  0  0
 17 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033328

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3

> <INCHI_KEY>
QFURCBFEIGTKCW-UHFFFAOYSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.4331

> <EXACT_MASS>
396.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33818223086658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,21-hexaen-2-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.050384774333331

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.726990400328592

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.895090654833287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.704840418112631

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
107.63969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,21-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033328
     RDKit          3D
BR-Xanthone A
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.8581    0.4825   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.0899    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521   -0.4238    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.3357   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.8252    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.7665    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.5424    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.5111    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.2215    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    2.1598   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.8942   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.9370   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.6832   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    3.7487   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    1.3865   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.3250   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.6000   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.3931   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.6096   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.1057   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.1224    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.4275    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.0980   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -1.2177   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -0.1168    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -0.0821    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.2839   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    1.1584   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.8581    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.2378   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -0.3805   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.8933   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.3522    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.4553    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    0.3185    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -2.1313   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.0646   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -1.9486    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -2.8048   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.5459    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    3.9569   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    3.6351   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.2600    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.5868   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.6334    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -2.1688   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.2624   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.0450    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -1.0288    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.7978    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -0.5077   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.6454   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.1012    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29  2  1  0
 21  6  1  0
 20  9  1  0
 17 11  1  0
 28 15  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
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8666.0068664.751   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6778664.751   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8674.1958668.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8673.2098670.048   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8660.6708669.372   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8659.1578665.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.1478663.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8666.0028669.371   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8664.6688668.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.6688667.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.0028666.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.3418669.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.0078668.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6858669.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3518668.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.3518667.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6858666.291   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.0098667.061   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8660.6758666.291   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8660.6758664.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.0098663.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.3428664.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.3428666.291   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8671.3468669.371   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8670.0128668.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.0128667.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.3468666.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.6798667.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8672.6798668.601   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   17                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   13                                                            
CONECT    6   20                                                            
CONECT    7   20                                                            
CONECT    8    9   15                                                       
CONECT    9   10    8   12                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   16    1                                                  
CONECT   12   13    9                                                       
CONECT   13   12    5   18                                                  
CONECT   14   15   25                                                       
CONECT   15   14   16    8                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16    2   26                                                  
CONECT   18   23   19   13                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19    7    6                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   10                                                  
CONECT   24   25   29                                                       
CONECT   25   26   24   14                                                  
CONECT   26   25   27   17                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24    4    3                                             
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0033328
HETATM    1  C1  UNL     1       6.858   0.483  -0.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.851  -0.090   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.552  -0.424   1.357  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.285  -1.336  -0.564  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.090  -1.825   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.063  -0.766   0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.470   0.542   0.223  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.510   1.511   0.144  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.150   1.222   0.028  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.252   2.160  -0.046  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.039   1.894  -0.156  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.964   2.937  -0.230  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.314   2.683  -0.343  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.202   3.749  -0.413  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.770   1.386  -0.386  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.883   0.325  -0.317  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.508   0.600  -0.201  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.566  -0.393  -0.123  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.853  -1.610  -0.149  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.789  -0.106  -0.007  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.746  -1.122   0.072  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.286  -2.428   0.029  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.273  -1.098  -0.377  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.759  -1.218  -0.581  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.561  -0.117   0.027  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.509  -0.082   1.521  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.997  -0.284  -0.403  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.135   1.158  -0.498  1.00  0.00           O  
HETATM   29  O6  UNL     1       4.839   0.858   0.340  1.00  0.00           O  
HETATM   30  H1  UNL     1       7.507   1.238  -0.480  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.442  -0.381  -1.329  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.288   0.893  -1.801  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.771  -0.352   2.158  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.949  -1.455   1.263  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.367   0.319   1.546  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.036  -2.131  -0.584  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.882  -1.065  -1.559  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.405  -1.949   1.340  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.785  -2.805  -0.096  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.816   2.546   0.173  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.623   3.957  -0.198  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.189   3.635  -0.496  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.818  -3.260   0.073  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.784  -1.587  -1.262  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.051  -1.633   0.581  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.110  -2.169  -0.122  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.023  -1.262  -1.666  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.488   0.045   1.925  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.909  -1.029   1.918  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.091   0.798   1.866  1.00  0.00           H  
HETATM   51  H22 UNL     1      -7.105  -0.508  -1.479  1.00  0.00           H  
HETATM   52  H23 UNL     1      -7.598   0.645  -0.186  1.00  0.00           H  
HETATM   53  H24 UNL     1      -7.501  -1.101   0.155  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   29
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    7   21
CONECT    7    8   29
CONECT    8    9    9   40
CONECT    9   10   20
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16   28
CONECT   16   17   17   23
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   43
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   26   27   28
CONECT   26   48   49   50
CONECT   27   51   52   53
END

HMDB0033328
     RDKit          3D
BR-Xanthone A
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.8581    0.4825   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.0899    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521   -0.4238    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.3357   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.8252    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.7665    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.5424    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.5111    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.2215    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    2.1598   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.8942   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.9370   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.6832   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    3.7487   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    1.3865   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.3250   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.6000   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.3931   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.6096   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.1057   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.1224    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.4275    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.0980   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -1.2177   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -0.1168    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -0.0821    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.2839   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    1.1584   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.8581    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.2378   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -0.3805   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.8933   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.3522    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.4553    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    0.3185    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -2.1313   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.0646   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -1.9486    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -2.8048   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.5459    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    3.9569   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    3.6351   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.2600    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.5868   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.6334    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -2.1688   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.2624   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.0450    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -1.0288    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.7978    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -0.5077   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.6454   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.1012    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29  2  1  0
 21  6  1  0
 20  9  1  0
 17 11  1  0
 28 15  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
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 12 41  1  0
 14 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₆

Average Molecular Weight

396.4331

Monoisotopic Molecular Weight

396.1572885

IUPAC Name

10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,21-hexaen-2-one

Traditional Name

10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,21-hexaen-2-one

CAS Registry Number

112649-48-6

SMILES

CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1

InChI Identifier

InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3

InChI Key

QFURCBFEIGTKCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033328)

Cellular substructure

Membrane (HMDB: HMDB0033328)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033328)

Source

Exogenous

Food

Food (HMDB: HMDB0033328)

Fruit

Tropical fruit

Purple mangosteen (FooDB: FOOD00406)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033328)

Not Available

Nutrient (HMDB: HMDB0033328)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 182 °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	0.015 g/L	ALOGPS
logP	4.52	ALOGPS
logP	5.05	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107.64 m³·mol⁻¹	ChemAxon
Polarizability	43.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.525	31661259
DarkChem	[M-H]-	188.901	31661259
DeepCCS	[M+H]+	198.343	30932474
DeepCCS	[M-H]-	195.985	30932474
DeepCCS	[M-2H]-	230.031	30932474
DeepCCS	[M+Na]+	205.259	30932474
AllCCS	[M+H]+	196.4	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	198.9	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BR-Xanthone A	CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1	4153.5	Standard polar	33892256
BR-Xanthone A	CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1	3496.2	Standard non polar	33892256
BR-Xanthone A	CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1	3723.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BR-Xanthone A,1TMS,isomer #1	CC1(C)CCC2=C(C=C3OC4=CC(O)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O[Si](C)(C)C)O1	3372.4	Semi standard non polar	33892256
BR-Xanthone A,1TMS,isomer #2	CC1(C)CCC2=C(C=C3OC4=CC(O[Si](C)(C)C)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O)O1	3337.6	Semi standard non polar	33892256
BR-Xanthone A,2TMS,isomer #1	CC1(C)CCC2=C(C=C3OC4=CC(O[Si](C)(C)C)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O[Si](C)(C)C)O1	3344.3	Semi standard non polar	33892256
BR-Xanthone A,1TBDMS,isomer #1	CC1(C)CCC2=C(C=C3OC4=CC(O)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3567.2	Semi standard non polar	33892256
BR-Xanthone A,1TBDMS,isomer #2	CC1(C)CCC2=C(C=C3OC4=CC(O[Si](C)(C)C(C)(C)C)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O)O1	3547.1	Semi standard non polar	33892256
BR-Xanthone A,2TBDMS,isomer #1	CC1(C)CCC2=C(C=C3OC4=CC(O[Si](C)(C)C(C)(C)C)=C5OC(C)(C)CCC5=C4C(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3739.8	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 - BR-Xanthone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0189000000-d56d44a06b990fd2a292	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BR-Xanthone A GC-MS (2 TMS) - 70eV, Positive	splash10-004i-1092240000-bb588d251d643014323b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BR-Xanthone A 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 - BR-Xanthone A 10V, Positive-QTOF	splash10-0005-0009000000-18ffab32ce95f2fe2026	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 20V, Positive-QTOF	splash10-000l-0049000000-19db96e83bcf8714fe91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 40V, Positive-QTOF	splash10-01b9-5297000000-fa3e9bf37aa740da50fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 10V, Negative-QTOF	splash10-0002-0009000000-81ee17ceb419322143cf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 20V, Negative-QTOF	splash10-000j-0019000000-021e7cd4490d3547e080	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 40V, Negative-QTOF	splash10-0aou-1296000000-783f72f7e7b1ceec0010	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 10V, Negative-QTOF	splash10-0002-0009000000-a929cac834871923dca9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 20V, Negative-QTOF	splash10-0002-0009000000-d5d37cf4fcfa522903f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 40V, Negative-QTOF	splash10-004u-0329000000-f65608090730dba24545	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 10V, Positive-QTOF	splash10-0002-0009000000-54b093a28e4d3fcb46ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 20V, Positive-QTOF	splash10-0002-0009000000-b2a71a8c986406d991e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BR-Xanthone A 40V, Positive-QTOF	splash10-0a4i-1129000000-a0f4d0abe7fb17f05c39	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011355

KNApSAcK ID

C00034808

Chemspider ID

23339342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13964005

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 BR-Xanthone A (HMDB0033328)

MOL for HMDB0033328 (BR-Xanthone A)

3D MOL for HMDB0033328 (BR-Xanthone A)

3D SDF for HMDB0033328 (BR-Xanthone A)

3D-SDF for HMDB0033328 (BR-Xanthone A)

PDB for HMDB0033328 (BR-Xanthone A)

3D PDB for HMDB0033328 (BR-Xanthone A)

SMILES for HMDB0033328 (BR-Xanthone A)

INCHI for HMDB0033328 (BR-Xanthone A)

Structure for HMDB0033328 (BR-Xanthone A)

3D Structure for HMDB0033328 (BR-Xanthone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra