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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:12 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030656

Secondary Accession Numbers

HMDB30656

Metabolite Identification

Common Name

Demethylcalabaxanthone

Description

Demethylcalabaxanthone 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. Demethylcalabaxanthone has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make demethylcalabaxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Demethylcalabaxanthone.

Structure

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

  Mrv0541 05061305252D          

 28 31  0  0  0  0            999 V2000
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    2.1434    3.7125    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    2.8579    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
    5.7158    3.3000    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
    3.5724    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  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  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0030656
     RDKit          3D
Demethylcalabaxanthone
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.4059   -2.4858    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6445   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.3755   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.3475   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6540   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.5874   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.6208    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.7077    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    3.5033    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    3.4323    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    2.4119    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.3433    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.4408    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.4041    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.4301    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.5066   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.4871   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.4055   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.5159   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.5486   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.3197   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    1.5083    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.5096   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.5311   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.5611    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    0.0890   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.3814    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    0.3798    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.4845   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.9515    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -3.4808    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -2.6287   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -1.7718   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -3.3159   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    0.0895    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.1643   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.2323   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.3807    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    4.2910    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    4.1456    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.1416    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.1230   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.2491   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.3368   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    0.8666   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.7040   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608    0.4673    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.4953    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814   -2.4083    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -0.8512    1.9977 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 22  6  1  0
 22 11  2  0
 19 13  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

  Mrv0541 05061305252D          

 28 31  0  0  0  0            999 V2000
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    2.1434    3.7125    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    2.8579    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
    5.7158    3.3000    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
    3.5724    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  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  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030656

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3

> <INCHI_KEY>
SDKLJUCURHMDBQ-UHFFFAOYSA-N

> <FORMULA>
C23H22O5

> <MOLECULAR_WEIGHT>
378.4178

> <EXACT_MASS>
378.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43366088946695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.631699978333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.560776883653993

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.791562072760037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302718577796658

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
109.41429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030656
     RDKit          3D
Demethylcalabaxanthone
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.4059   -2.4858    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6445   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.3755   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.3475   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6540   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.5874   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.6208    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.7077    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    3.5033    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    3.4323    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    2.4119    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.3433    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.4408    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.4041    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.4301    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.5066   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.4871   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.4055   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.5159   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.5486   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.3197   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    1.5083    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.5096   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.5311   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.5611    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    0.0890   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.3814    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    0.3798    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.4845   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.9515    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -3.4808    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -2.6287   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -1.7718   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -3.3159   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    0.0895    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.1643   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.2323   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.3807    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    4.2910    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    4.1456    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.1416    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.1230   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.2491   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.3368   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    0.8666   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.7040   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608    0.4673    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.4953    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814   -2.4083    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -0.8512    1.9977 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 22  6  1  0
 22 11  2  0
 19 13  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.151   4.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.141   3.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   10   14                                                       
CONECT   10    9   23                                                       
CONECT   11   17   18                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6   15   19                                                  
CONECT   14    9   17   21                                                  
CONECT   15    7   13   24                                                  
CONECT   16    8   19   27                                                  
CONECT   17   11   14   28                                                  
CONECT   18   11   20   27                                                  
CONECT   19   13   16   22                                                  
CONECT   20   18   21   22                                                  
CONECT   21   14   20   25                                                  
CONECT   22   19   20   26                                                  
CONECT   23    3    4   10   28                                             
CONECT   24   15                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   16   18                                                       
CONECT   28   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0030656
HETATM    1  C1  UNL     1       5.406  -2.486   0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.508  -1.644  -0.388  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.642  -2.375  -1.342  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.525  -0.348  -0.292  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.724   0.654  -1.036  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.023   1.587  -0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.739   2.621   0.473  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.077   2.708   0.207  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.107   3.503   1.309  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.772   3.432   1.586  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.045   2.412   0.981  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.235   2.343   1.247  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.043   1.441   0.754  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.382   1.404   1.059  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.209   0.430   0.516  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.630  -0.507  -0.349  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.285  -0.487  -0.669  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.691  -1.406  -1.523  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.507   0.516  -0.091  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.858   0.549  -0.406  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.264  -0.320  -1.174  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.691   1.508   0.125  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.524  -1.510  -0.896  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.799  -1.531  -0.594  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.422  -0.561   0.307  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.647   0.089  -0.341  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.911  -1.381   1.525  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.548   0.380   0.810  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.400  -2.484  -0.023  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.436  -1.951   1.457  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.979  -3.481   0.587  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.689  -2.629  -0.804  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.397  -1.772  -2.217  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.146  -3.316  -1.673  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.233   0.089   0.446  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.079   0.164  -1.736  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.543   1.232  -1.610  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.714   3.381   0.567  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.702   4.291   1.767  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.334   4.146   2.243  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.804   2.142   1.731  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.220  -2.123  -1.943  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.090  -2.249  -1.573  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.400  -2.337  -1.064  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.268   0.867  -1.025  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.161  -0.704  -0.890  1.00  0.00           H  
HETATM   47  H19 UNL     1      -7.261   0.467   0.492  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.067  -1.495   2.248  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.181  -2.408   1.200  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.748  -0.851   1.998  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   22   22
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   41
CONECT   15   16   16   28
CONECT   16   17   23
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   20
CONECT   20   21   21   22
CONECT   23   24   24   43
CONECT   24   25   44
CONECT   25   26   27   28
CONECT   26   45   46   47
CONECT   27   48   49   50
END

HMDB0030656
     RDKit          3D
Demethylcalabaxanthone
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.4059   -2.4858    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6445   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -2.3755   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.3475   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6540   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.5874   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.6208    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.7077    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    3.5033    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    3.4323    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    2.4119    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.3433    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.4408    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.4041    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.4301    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.5066   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.4871   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.4055   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.5159   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.5486   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.3197   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    1.5083    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.5096   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.5311   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.5611    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    0.0890   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.3814    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    0.3798    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.4845   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.9515    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -3.4808    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -2.6287   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -1.7718   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -3.3159   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    0.0895    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.1643   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.2323   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.3807    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    4.2910    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    4.1456    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.1416    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.1230   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.2491   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.3368   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    0.8666   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.7040   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608    0.4673    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.4953    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814   -2.4083    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -0.8512    1.9977 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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 22  6  1  0
 22 11  2  0
 19 13  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₅

Average Molecular Weight

378.4178

Monoisotopic Molecular Weight

378.146723814

IUPAC Name

5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

Traditional Name

5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one

CAS Registry Number

106897-03-4

SMILES

CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

InChI Identifier

InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3

InChI Key

SDKLJUCURHMDBQ-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

8-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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: HMDB0030656)
Cell membrane (HMDB: HMDB0030656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030656)

Source

Endogenous

Endogenous (HMDB: HMDB0030656)

Plant

Plant (HMDB: HMDB0030656)

Exogenous

Food

Food (HMDB: HMDB0030656)

Fruit

Tropical fruit

Purple mangosteen (FooDB: FOOD00406)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030656)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	4.93	ALOGPS
logP	5.63	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	41.43 Å³	ChemAxon
Number of Rings	4	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]+	190.123	31661259
DarkChem	[M-H]-	186.192	31661259
DeepCCS	[M+H]+	186.645	30932474
DeepCCS	[M-H]-	184.287	30932474
DeepCCS	[M-2H]-	218.18	30932474
DeepCCS	[M+Na]+	193.388	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethylcalabaxanthone	CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	4448.4	Standard polar	33892256
Demethylcalabaxanthone	CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3351.8	Standard non polar	33892256
Demethylcalabaxanthone	CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3312.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demethylcalabaxanthone,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1C(=O)C1=C(O)C3=C(C=C1O2)OC(C)(C)C=C3	3267.4	Semi standard non polar	33892256
Demethylcalabaxanthone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3317.7	Semi standard non polar	33892256
Demethylcalabaxanthone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3229.8	Semi standard non polar	33892256
Demethylcalabaxanthone,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(=O)C1=C(O)C3=C(C=C1O2)OC(C)(C)C=C3	3493.9	Semi standard non polar	33892256
Demethylcalabaxanthone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3533.3	Semi standard non polar	33892256
Demethylcalabaxanthone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3672.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylcalabaxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03kl-2309000000-d1dd55687239d80b7c07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylcalabaxanthone GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3050590000-f6de9fe13d7b2b0aa29a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylcalabaxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylcalabaxanthone 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 - Demethylcalabaxanthone 10V, Positive-QTOF	splash10-004i-0009000000-416f2f4a828baa7bef88	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 20V, Positive-QTOF	splash10-00di-1019000000-617529914b16a0e7edc9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 40V, Positive-QTOF	splash10-066r-9178000000-cd217caf3688d125b3f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 10V, Negative-QTOF	splash10-004i-0009000000-f8e356ce73a15ecd868e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 20V, Negative-QTOF	splash10-004i-0009000000-2c4a92ebae6e7e69906d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 40V, Negative-QTOF	splash10-052f-1294000000-e0fa6be131d111eca2af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 10V, Positive-QTOF	splash10-00di-0009000000-202ed14928f03411f01b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 20V, Positive-QTOF	splash10-00di-0009000000-cb6733cb21076a5fae71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 40V, Positive-QTOF	splash10-052f-2097000000-6f5d493e213ce86abbc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 10V, Negative-QTOF	splash10-004i-0009000000-396e5f6c5ce1bbacff87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 20V, Negative-QTOF	splash10-004i-0009000000-c2e37751e15f4fcb8fd1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylcalabaxanthone 40V, Negative-QTOF	splash10-05o0-2259000000-be2db8667723ee28c082	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

FDB002566

KNApSAcK ID

C00030107

Chemspider ID

444611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

509270

PDB ID

Not Available

ChEBI ID

657230

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821811

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 Demethylcalabaxanthone (HMDB0030656)

MOL for HMDB0030656 (Demethylcalabaxanthone)

3D MOL for HMDB0030656 (Demethylcalabaxanthone)

3D SDF for HMDB0030656 (Demethylcalabaxanthone)

3D-SDF for HMDB0030656 (Demethylcalabaxanthone)

PDB for HMDB0030656 (Demethylcalabaxanthone)

3D PDB for HMDB0030656 (Demethylcalabaxanthone)

SMILES for HMDB0030656 (Demethylcalabaxanthone)

INCHI for HMDB0030656 (Demethylcalabaxanthone)

Structure for HMDB0030656 (Demethylcalabaxanthone)

3D Structure for HMDB0030656 (Demethylcalabaxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra