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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-23 20:10:48 UTC

Update Date

2022-09-22 18:34:59 UTC

HMDB ID

HMDB0302730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mangiferol

Description

Mangiferol, also known as alpizarin or chinomin, is a member of the class of compounds known as xanthones. Xanthones are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Mangiferol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mangiferol can be found in mango, which makes mangiferol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1533007131513432D          

 35 38  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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    0.8250    0.0000 C   0  0  2  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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  1  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  1  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  2  0  0  0  0
 15 25  1  6  0  0  0
 26 16  1  0  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 11 31  1  6  0  0  0
 15 32  1  1  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END

HMDB0302730
     RDKit          3D
Mangiferol
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.6291    0.4401   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0612   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.2381   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -0.0937   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -0.3838   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -0.2468   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.8012    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -1.0894    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.9400    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.6539    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.7629    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.4828    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.6126    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.3318    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4709    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.0949    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.3587    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7352   -0.8337    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.5864    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8603   -1.6416   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3251   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    0.7952   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7120    1.6255    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.4574   -1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2341    1.1230   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    1.1184   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5619    2.3656   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.2338   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.6355   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.0601    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2369   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025   -0.4670   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3991    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -1.2645    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.9457    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.2848    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9410    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.7714    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.4698   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6449   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.8710    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    0.6667   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    1.1377    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.5506   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    1.6805   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5591   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.7419   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.8494   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 10  3  1  0
 30 12  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  1
 19 38  1  1
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 29 48  1  0
M  END

  Mrv1533007131513432D          

 35 38  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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    0.8250    0.0000 C   0  0  2  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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  1  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  1  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  2  0  0  0  0
 15 25  1  6  0  0  0
 26 16  1  0  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 11 31  1  6  0  0  0
 15 32  1  1  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302730

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=C(O)C3=C(OC4=C(C=C(O)C(O)=C4)C3=O)C=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1

> <INCHI_KEY>
AEDDIBAIWPIIBD-ZJKJAXBQSA-N

> <FORMULA>
C19H18O11

> <MOLECULAR_WEIGHT>
422.342

> <EXACT_MASS>
422.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03745842673252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.36194197133333317

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6665583202147065

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9773522258090885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943851

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
97.8582

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mangiferin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302730
     RDKit          3D
Mangiferol
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.6291    0.4401   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0612   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.2381   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -0.0937   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -0.3838   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -0.2468   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.8012    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -1.0894    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.9400    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.6539    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.7629    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.4828    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.6126    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.3318    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4709    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.0949    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.3587    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7352   -0.8337    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.5864    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8603   -1.6416   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3251   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    0.7952   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7120    1.6255    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.4574   -1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2341    1.1230   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    1.1184   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5619    2.3656   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.2338   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.6355   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.0601    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2369   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025   -0.4670   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3991    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -1.2645    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.9457    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.2848    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9410    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.7714    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.4698   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6449   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.8710    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    0.6667   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    1.1377    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.5506   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    1.6805   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5591   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.7419   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.8494   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 10  3  1  0
 30 12  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  1
 19 38  1  1
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    5    6                                                       
CONECT    2    7    9                                                       
CONECT    3    8   10                                                       
CONECT    4   11   20                                                       
CONECT    5    1    9   14                                                  
CONECT    6    1    7   21                                                  
CONECT    7    2    6   22                                                  
CONECT    8    3   12   23                                                  
CONECT    9    2    5   29                                                  
CONECT   10    3   13   29                                                  
CONECT   11    4   15   30   31                                             
CONECT   12    8   16   19                                                  
CONECT   13   10   14   16                                                  
CONECT   14    5   13   24                                                  
CONECT   15   11   17   25   32                                             
CONECT   16   12   13   26                                                  
CONECT   17   15   18   27   33                                             
CONECT   18   17   19   28   34                                             
CONECT   19   12   18   30   35                                             
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    9   10                                                       
CONECT   30   11   19                                                       
CONECT   31   11                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0302730
HETATM    1  O1  UNL     1       2.629   0.440  -1.885  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.799   0.061  -0.706  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.087  -0.238  -0.239  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.123  -0.094  -1.134  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.396  -0.384  -0.692  1.00  0.00           C  
HETATM    6  O2  UNL     1       7.479  -0.247  -1.581  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.584  -0.801   0.607  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.880  -1.089   1.033  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.537  -0.940   1.488  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.257  -0.654   1.063  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.214  -0.763   1.843  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.982  -0.483   1.417  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.911  -0.613   2.276  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.378  -0.332   1.871  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.438  -0.471   2.761  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.629   0.095   0.565  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.001   0.359   0.150  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.735  -0.834   0.020  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.054  -0.586   0.214  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.860  -1.642  -0.558  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.209  -1.325  -0.312  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.523   0.795  -0.140  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.712   1.625   0.964  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.716   1.457  -1.195  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.234   1.123  -2.462  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.219   1.118  -1.105  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.562   2.366  -1.040  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.421   0.234  -0.317  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.188   0.635  -1.557  1.00  0.00           O  
HETATM   30  C19 UNL     1       1.720  -0.060   0.129  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.908   0.237  -2.133  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.402  -0.467  -1.226  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.062  -1.399   1.980  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.653  -1.265   2.508  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.120  -0.946   3.288  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.396  -0.285   2.559  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.491   0.941   0.961  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.314  -0.771   1.276  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.653  -1.470  -1.620  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.650  -2.645  -0.193  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.296  -0.871   0.557  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.565   0.667  -0.565  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.843   1.138   1.807  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.877   2.551  -1.104  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.860   1.680  -3.177  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.012   0.559  -2.021  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.664   2.742  -1.970  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.539   0.849  -2.407  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   10
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   30
CONECT   13   14   35
CONECT   14   15   16   16
CONECT   15   36
CONECT   16   17   28
CONECT   17   18   26   37
CONECT   18   19
CONECT   19   20   22   38
CONECT   20   21   39   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   46
CONECT   27   47
CONECT   28   29   30   30
CONECT   29   48
END

HMDB0302730
     RDKit          3D
Mangiferol
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.6291    0.4401   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0612   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.2381   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -0.0937   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -0.3838   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -0.2468   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.8012    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -1.0894    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -0.9400    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.6539    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.7629    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.4828    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.6126    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.3318    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4709    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.0949    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.3587    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7352   -0.8337    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.5864    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8603   -1.6416   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3251   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    0.7952   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7120    1.6255    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.4574   -1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2341    1.1230   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    1.1184   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5619    2.3656   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.2338   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.6355   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.0601    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2369   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025   -0.4670   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3991    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -1.2645    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.9457    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.2848    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.9410    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.7714    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.4698   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6449   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.8710    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    0.6667   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    1.1377    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.5506   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    1.6805   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5591   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.7419   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    0.8494   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 10  3  1  0
 30 12  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  1
 19 38  1  1
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S)-1,5-Anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol	ChEBI
Alpizarin	ChEBI
Aphloiol	ChEBI
Chinomin	ChEBI
Chinonin	ChEBI
Hedysarid	ChEBI
2-beta-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one	MeSH

Chemical Formula

C₁₉H₁₈O₁₁

Average Molecular Weight

422.342

Monoisotopic Molecular Weight

422.0849114

IUPAC Name

1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

Traditional Name

mangiferin

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(C2=C(O)C3=C(OC4=C(C=C(O)C(O)=C4)C3=O)C=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1

InChI Key

AEDDIBAIWPIIBD-ZJKJAXBQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

C-glycosyl compound (CHEBI:6682 )
xanthones (CHEBI:6682 )
xanthenes (C10077 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302730)

Food

Fruit

Tropical fruit

Mango (FooDB: FOOD00106)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.09	ALOGPS
logP	-0.36	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.86 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	197.479	32859911
AllCCS	[M+H-H2O]+	194.849	32859911
AllCCS	[M+Na]+	200.594	32859911
AllCCS	[M+NH4]+	199.901	32859911
AllCCS	[M-H]-	196.004	32859911
AllCCS	[M+Na-2H]-	196.264	32859911
AllCCS	[M+HCOO]-	196.707	32859911
DeepCCS	[M+H]+	191.028	30932474
DeepCCS	[M-H]-	188.772	30932474
DeepCCS	[M-2H]-	222.229	30932474
DeepCCS	[M+Na]+	197.006	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mangiferol,4TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	3725.6	Semi standard non polar	33892256
Mangiferol,4TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	3755.7	Standard non polar	33892256
Mangiferol,4TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	4633.0	Standard polar	33892256
Mangiferol,5TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	3689.0	Semi standard non polar	33892256
Mangiferol,5TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	3708.9	Standard non polar	33892256
Mangiferol,5TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	4348.8	Standard polar	33892256
Mangiferol,5TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	3706.7	Semi standard non polar	33892256
Mangiferol,5TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	3771.1	Standard non polar	33892256
Mangiferol,5TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4465.0	Standard polar	33892256
Mangiferol,6TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	3707.3	Semi standard non polar	33892256
Mangiferol,6TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	3722.6	Standard non polar	33892256
Mangiferol,6TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=CC(O[Si](C)(C)C)=C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4199.2	Standard polar	33892256
Mangiferol,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	4524.4	Semi standard non polar	33892256
Mangiferol,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	4475.8	Standard non polar	33892256
Mangiferol,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C1=CC(O)=C(O)C=C1O2	4819.7	Standard polar	33892256
Mangiferol,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C1O2	4582.8	Semi standard non polar	33892256
Mangiferol,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C1O2	4523.6	Standard non polar	33892256
Mangiferol,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C1O2	4871.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 10V, Positive-QTOF	splash10-05fr-0001900000-cd181f4b807807e7b271	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 20V, Positive-QTOF	splash10-05fr-5444900000-859d9e4fab35209339b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 40V, Positive-QTOF	splash10-05tr-3191000000-38d081044a4db9297e57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 10V, Negative-QTOF	splash10-00di-1012900000-7ebb421bc67cffd995f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 20V, Negative-QTOF	splash10-0kmi-9356600000-a6bc5b543a306d155a96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 40V, Negative-QTOF	splash10-052f-9362000000-7748484710203ff0e957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 10V, Positive-QTOF	splash10-00di-0000900000-24777d788daa0f49e535	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 20V, Positive-QTOF	splash10-00di-0091100000-a605617618423baaacea	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 40V, Positive-QTOF	splash10-00di-4291000000-8175993e0388775d7c41	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 10V, Negative-QTOF	splash10-00di-0012900000-099c672f233cb722473d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 20V, Negative-QTOF	splash10-0q2i-0059200000-dc339254058bf57c31b8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferol 40V, Negative-QTOF	splash10-0a6r-5393000000-4428606d67dafb97210a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mangiferin

METLIN ID

Not Available

PubChem Compound

5281647

PDB ID

Not Available

ChEBI ID

6682

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699751

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Mangiferol (HMDB0302730)

MOL for HMDB0302730 (Mangiferol)

3D MOL for HMDB0302730 (Mangiferol)

3D SDF for HMDB0302730 (Mangiferol)

3D-SDF for HMDB0302730 (Mangiferol)

PDB for HMDB0302730 (Mangiferol)

3D PDB for HMDB0302730 (Mangiferol)

SMILES for HMDB0302730 (Mangiferol)

INCHI for HMDB0302730 (Mangiferol)

Structure for HMDB0302730 (Mangiferol)

3D Structure for HMDB0302730 (Mangiferol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra