NP-MRD: Showing NP-Card for mangiferin (NP0030184)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:36:26 UTC

Updated at

2024-09-03 04:18:54 UTC

NP-MRD ID

NP0030184

Natural Product DOI

https://doi.org/10.57994/1555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mangiferin

Provided By

JEOL Database JEOL Logo

Description

Mangiferol, also known as chinomin or alpizarin, 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. mangiferin is found in Anemarrhena asphodeloides, Asplenium montanum, Bersama abyssinica, Bombax ceiba, Canscora alata, Crocus aureus, Crocus flavus, Crocus heuffelianus, Crocus laevigatus, Cyclopia falcata, Cyclopia intermedia, Cyclopia subternata, Cystopteris fragilis, Cystopteris moupinensis, Davallia sinensis, Delairea odorata, Fridericia patellifera, Fridericia samydoides, Gentiana asclepiadea, Gentiana cruciata, Gentiana lutea , Gentiana thunbergii, Gentianella campestris, Gentianella serotina, Gyrinops walla, Hedysarum inundatum, Hymenophyllum nephrophyllum, Hypericum androsaemum, Hypericum hircinum, Hypericum hirsutum, Hypericum humifusum, Hypericum perforatum, Belamcanda chinensis , Iris ensata, Iris germanica, Iris missouriensis, Iris nigricans, Phaleria capitata, Polygala sibirica, Polygala tenuifolia, Salacia chinensis, Salacia reticulata, Swertia calycina, Swertia chirayita, Swertia cordata, Swertia corymbosa, Swertia franchetiana, Tigridia orthantha, Trichomanes polypodioides, Tripterospermum japonicum and Tripterospermum lanceolatum. mangiferin was first documented in 2000 (PMID: 10705751). Based on a literature review a small amount of articles have been published on Mangiferol (PMID: 12377236) (PMID: 15182859).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123363D          

 48 51  0  0  0  0            999 V2000
    1.4989    0.4492   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.1594   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1649   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.4693   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.4271   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7791   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -3.0667   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0071    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.7643    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.8037    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5438    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.6070    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3772    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5669    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.7406    3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.2958    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3048    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7706    2.7414    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.7598    2.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0543    4.2373    3.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8831    4.8689    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.1795    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0999    4.1547    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.6828    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9062    2.0590   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.6993    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3102    1.4048   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0409    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.7225   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.1051    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.9603   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -2.2567   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -4.0547   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -3.2722    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.9207    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.6079    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    3.1804    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.6128    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3902    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    4.9638    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    5.1403    5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.3442    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.7637    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5344   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.6007   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7585    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.4683   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.4909   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  2  1  0  0  0  0
 16 28  1  0  0  0  0
 28 30  2  0  0  0  0
  5  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  0  0  0  0
 10  3  2  0  0  0  0
 10 11  1  0  0  0  0
 30 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 14 16  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
  4 31  1  0  0  0  0
  9 34  1  0  0  0  0
 13 35  1  0  0  0  0
 29 48  1  0  0  0  0
  8 33  1  0  0  0  0
  6 32  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  0  0  0  0
 24 44  1  6  0  0  0
 25 45  1  0  0  0  0
 26 46  1  1  0  0  0
 27 47  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 19 38  1  6  0  0  0
 21 41  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4989    0.4492   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.1594   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1649   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.4693   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.4271   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7791   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -3.0667   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0071    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.7643    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.8037    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5438    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.6070    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3772    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5669    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.7406    3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.2958    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3048    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7706    2.7414    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.7598    2.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0543    4.2373    3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    4.8689    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.1795    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0999    4.1547    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.6828    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9062    2.0590   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.6993    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3102    1.4048   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0409    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.7225   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.1051    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.9603   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -2.2567   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -4.0547   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -3.2722    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.9207    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.6079    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    3.1804    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.6128    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3902    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    4.9638    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    5.1403    5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.3442    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.7637    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5344   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.6007   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7585    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.4683   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.4909   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  2  1  0
 16 28  1  0
 28 30  2  0
  5  7  1  0
 28 29  1  0
  7  8  1  0
  7  9  2  0
  5  6  1  0
  9 10  1  0
 14 15  1  0
  3  2  1  0
  2  1  2  0
 10  3  2  0
 10 11  1  0
 30 12  1  0
  3  4  1  0
 12 13  2  0
 11 12  1  0
 13 14  1  0
  4  5  2  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 14 16  2  0
 20 21  1  0
 19 20  1  0
 17 16  1  0
  4 31  1  0
  9 34  1  0
 13 35  1  0
 29 48  1  0
  8 33  1  0
  6 32  1  0
 15 36  1  0
 17 37  1  6
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
 20 39  1  0
 20 40  1  0
 19 38  1  6
 21 41  1  0
M  END


  Mrv1652306192123363D          

 48 51  0  0  0  0            999 V2000
    1.4989    0.4492   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.1594   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1649   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.4693   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.4271   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7791   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -3.0667   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0071    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.7643    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.8037    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5438    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.6070    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3772    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5669    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.7406    3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.2958    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3048    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7706    2.7414    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.7598    2.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0543    4.2373    3.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8831    4.8689    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.1795    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0999    4.1547    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.6828    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9062    2.0590   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.6993    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3102    1.4048   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0409    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.7225   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.1051    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.9603   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -2.2567   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -4.0547   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -3.2722    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.9207    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.6079    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    3.1804    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.6128    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3902    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    4.9638    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    5.1403    5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.3442    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.7637    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5344   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.6007   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7585    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.4683   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.4909   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  2  1  0  0  0  0
 16 28  1  0  0  0  0
 28 30  2  0  0  0  0
  5  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  0  0  0  0
 10  3  2  0  0  0  0
 10 11  1  0  0  0  0
 30 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 14 16  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
  4 31  1  0  0  0  0
  9 34  1  0  0  0  0
 13 35  1  0  0  0  0
 29 48  1  0  0  0  0
  8 33  1  0  0  0  0
  6 32  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  0  0  0  0
 24 44  1  6  0  0  0
 25 45  1  0  0  0  0
 26 46  1  1  0  0  0
 27 47  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 19 38  1  6  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1O[H])C(=O)C1=C(O[H])C(=C(O[H])C([H])=C1O2)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <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>
40.895253061633724

> <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>
7.666558320214702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.977352225809093

> <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

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4989    0.4492   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.1594   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1649   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.4693   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.4271   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7791   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -3.0667   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0071    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.7643    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.8037    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5438    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.6070    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3772    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5669    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.7406    3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.2958    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3048    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7706    2.7414    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.7598    2.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0543    4.2373    3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    4.8689    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.1795    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0999    4.1547    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.6828    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9062    2.0590   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.6993    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3102    1.4048   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0409    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.7225   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.1051    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.9603   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -2.2567   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -4.0547   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -3.2722    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.9207    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.6079    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    3.1804    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.6128    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3902    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    4.9638    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    5.1403    5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.3442    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.7637    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5344   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.6007   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7585    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.4683   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.4909   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  2  1  0
 16 28  1  0
 28 30  2  0
  5  7  1  0
 28 29  1  0
  7  8  1  0
  7  9  2  0
  5  6  1  0
  9 10  1  0
 14 15  1  0
  3  2  1  0
  2  1  2  0
 10  3  2  0
 10 11  1  0
 30 12  1  0
  3  4  1  0
 12 13  2  0
 11 12  1  0
 13 14  1  0
  4  5  2  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 14 16  2  0
 20 21  1  0
 19 20  1  0
 17 16  1  0
  4 31  1  0
  9 34  1  0
 13 35  1  0
 29 48  1  0
  8 33  1  0
  6 32  1  0
 15 36  1  0
 17 37  1  6
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
 20 39  1  0
 20 40  1  0
 19 38  1  6
 21 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       1.499   0.449  -1.888  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.616  -0.159  -0.829  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.664  -1.165  -0.619  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.572  -1.469  -1.641  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.546  -2.427  -1.396  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.468  -2.779  -2.342  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.612  -3.067  -0.158  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.575  -4.007   0.070  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.711  -2.764   0.855  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.727  -1.804   0.622  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.864  -1.544   1.657  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.879  -0.607   1.466  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.024  -0.377   2.539  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.999   0.567   2.429  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.761   0.741   3.551  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.220   1.296   1.248  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.355   2.305   1.083  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.771   2.741   2.393  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.789   3.760   2.356  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.054   4.237   3.790  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.883   4.869   4.311  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.058   3.180   1.728  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.100   4.155   1.653  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.735   2.683   0.322  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.906   2.059  -0.232  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.559   1.699   0.314  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.310   1.405  -1.071  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.347   1.041   0.174  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.571   1.722  -1.001  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.696   0.105   0.286  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.504  -0.960  -2.597  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.302  -2.257  -3.147  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.084  -4.055  -0.764  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.778  -3.272   1.812  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.156  -0.921   3.472  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.212   1.608   3.456  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.958   3.180   0.553  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.412   4.613   1.777  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.290   3.390   4.443  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.872   4.964   3.826  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.090   5.140   5.222  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.438   2.344   2.329  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.771   3.764   1.055  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.521   3.534  -0.337  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.585   1.601  -1.037  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.874   0.759   0.782  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.346   1.468  -1.230  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.156   1.491  -1.629  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   30    3    1                                                  
CONECT    3    2   10    4                                                  
CONECT    4    3    5   31                                                  
CONECT    5    7    6    4                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   33                                                       
CONECT    9    7   10   34                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   30   13   11                                                  
CONECT   13   12   14   35                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14   36                                                       
CONECT   16   28   14   17                                                  
CONECT   17   26   18   16   37                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   38                                             
CONECT   20   21   19   39   40                                             
CONECT   21   20   41                                                       
CONECT   22   24   19   23   42                                             
CONECT   23   22   43                                                       
CONECT   24   26   22   25   44                                             
CONECT   25   24   45                                                       
CONECT   26   17   24   27   46                                             
CONECT   27   26   47                                                       
CONECT   28   16   30   29                                                  
CONECT   29   28   48                                                       
CONECT   30    2   28   12                                                  
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    1.4989    0.4492   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.1594   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1649   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.4693   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.4271   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7791   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -3.0667   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0071    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.7643    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.8037    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.5438    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.6070    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.3772    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5669    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.7406    3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.2958    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    2.3048    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7706    2.7414    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    3.7598    2.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0543    4.2373    3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    4.8689    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    3.1795    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0999    4.1547    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.6828    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9062    2.0590   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.6993    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3102    1.4048   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.0409    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.7225   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.1051    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.9603   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -2.2567   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -4.0547   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -3.2722    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.9207    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.6079    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    3.1804    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.6128    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    3.3902    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    4.9638    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    5.1403    5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.3442    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.7637    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5344   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    1.6007   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7585    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.4683   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.4909   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  2  1  0
 16 28  1  0
 28 30  2  0
  5  7  1  0
 28 29  1  0
  7  8  1  0
  7  9  2  0
  5  6  1  0
  9 10  1  0
 14 15  1  0
  3  2  1  0
  2  1  2  0
 10  3  2  0
 10 11  1  0
 30 12  1  0
  3  4  1  0
 12 13  2  0
 11 12  1  0
 13 14  1  0
  4  5  2  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 14 16  2  0
 20 21  1  0
 19 20  1  0
 17 16  1  0
  4 31  1  0
  9 34  1  0
 13 35  1  0
 29 48  1  0
  8 33  1  0
  6 32  1  0
 15 36  1  0
 17 37  1  6
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  1
 27 47  1  0
 20 39  1  0
 20 40  1  0
 19 38  1  6
 21 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

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 Mass

422.3420 Da

Monoisotopic Mass

422.08491 Da

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]OC1=C([H])C2=C(C([H])=C1O[H])C(=O)C1=C(O[H])C(=C(O[H])C([H])=C1O2)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-01-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-01-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-01-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-01-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anemarrhena asphodeloides	LOTUS Database	35616633
Anemarrhena asphodeloides Bunge	KNApSAcK Database	22123792
Aphloia madagascariensis	KNApSAcK Database	22123792
Aquilaria sinensis	KNApSAcK Database	22123792
Asplenium montanum	LOTUS Database	35616633
Asplenium montanum Willd.	KNApSAcK Database	22123792
Athyrium mesosorum	KNApSAcK Database	22123792
Belamcanda chinensis	KNApSAcK Database	22123792
Bersama abyssinica	LOTUS Database	35616633
Bersama engleriana Gurke	KNApSAcK Database	22123792
Bombax ceiba	JEOL database	Faizi, S., et al, Magn. Reson. Chem. 44, 838 (2006)
Bombax malabaricum	KNApSAcK Database	22123792
Canscora alata	LOTUS Database	35616633
Crocus aureus	Plant	KNApSAcK
Crocus flavus	LOTUS Database	35616633
Crocus heuffelianus	Plant	KNApSAcK
Crocus laevigatus	Plant	KNApSAcK
Cyclopia falcata	LOTUS Database	35616633
Cyclopia intermedia	LOTUS Database	35616633
Cyclopia subternata	LOTUS Database	35616633
Cystopteris fragilis	LOTUS Database	35616633
Cystopteris moupinensis	LOTUS Database	35616633
Davallia sinensis	LOTUS Database	35616633
Davallia solida	KNApSAcK Database	22123792
Delairea odorata	LOTUS Database	35616633
Fridericia patellifera	LOTUS Database	35616633
Fridericia samydoides	LOTUS Database	35616633
Gentiana algida	KNApSAcK Database	22123792
Gentiana asclepiadea	LOTUS Database	35616633
Gentiana campestris	KNApSAcK Database	22123792
Gentiana cruciata	LOTUS Database	35616633
Gentiana lutea	Plant	KNApSAcK
Gentiana rhodantha	KNApSAcK Database	22123792
Gentiana thunbergii	LOTUS Database	35616633
Gentiana triflora	KNApSAcK Database	22123792
Gentianella campestris	LOTUS Database	35616633
Gentianella serotina	LOTUS Database	35616633
Gnidia involucrata	KNApSAcK Database	22123792
Gyrinops walla	LOTUS Database	35616633
Hedysarum denticulatum	KNApSAcK Database	22123792
Hedysarum inundatum	LOTUS Database	35616633
Hedysarum sericeum	KNApSAcK Database	22123792
Hiptage madablota	KNApSAcK Database	22123792
Hymenophyllum nephrophyllum	LOTUS Database	35616633
Hypericum ancherii	KNApSAcK Database	22123792
Hypericum androsaemum	LOTUS Database	35616633
Hypericum hircinum	LOTUS Database	35616633
Hypericum hirsutum	LOTUS Database	35616633
Hypericum humifusum	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Hypericum sampsonii	KNApSAcK Database	22123792
Hypericum spp.	KNApSAcK Database	22123792
Iris domestica	Plant	KNApSAcK
Iris ensata	LOTUS Database	35616633
Iris florentina	KNApSAcK Database	22123792
Iris germanica	LOTUS Database	35616633
Iris missouriensis	LOTUS Database	35616633
Iris nigricans	LOTUS Database	35616633
Mangifera indica	KNApSAcK Database	22123792
Mangifera persiciformis	KNApSAcK Database	22123792
Phaleria capitata	LOTUS Database	35616633
Phaleria macrocarpa	KNApSAcK Database	22123792
Polygala sibirica	LOTUS Database	35616633
Polygala tenuifolia	LOTUS Database	35616633
Pyrrosia calvata	KNApSAcK Database	22123792
Pyrrosia davidii	KNApSAcK Database	22123792
Pyrrosia lingua	KNApSAcK Database	22123792
Pyrrosia petiolosa	KNApSAcK Database	22123792
Pyrrosia prinoides	KNApSAcK Database	22123792
Pyrrosia pseudocalvata	KNApSAcK Database	22123792
Pyrrosia sheareri	KNApSAcK Database	22123792
Salacia chinensis	LOTUS Database	35616633
Salacia prinoides	KNApSAcK Database	22123792
Salacia reticulata	LOTUS Database	35616633
Smilax bracteata	KNApSAcK Database	22123792
Swertia angustifolia	KNApSAcK Database	22123792
Swertia calycina	LOTUS Database	35616633
Swertia chirata	LOTUS Database	35616633
Swertia cordata	LOTUS Database	35616633
Swertia corymbosa	LOTUS Database	35616633
Swertia davidii	KNApSAcK Database	22123792
Swertia franchetiana	LOTUS Database	35616633
Swertia mussotii	KNApSAcK Database	22123792
Tigridia orthantha	LOTUS Database	35616633
Trichomanes polypodioides	LOTUS Database	35616633
Tripterospermum japonicum	LOTUS Database	35616633
Tripterospermum lanceolatum	LOTUS Database	35616633
Urena lobata	KNApSAcK Database	22123792

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 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	842.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	467.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.130 (est)	The Good Scents Company Information System

Predicted 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	40.9 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

PDB ID

Not Available

ChEBI ID

6682

Good Scents ID

rw1699751

References

General References

Menkovic N, Savikin-Fodulovic K, Momcilovic I, Grubisic D: Quantitative determination of secoiridoid and gamma-pyrone compounds in Gentiana lutea cultured in vitro. Planta Med. 2000 Feb;66(1):96-8. [PubMed:10705751 ]
Menkovic N, Savikin-Fodulovic K, Bulatovic V, Aljancic I, Juranic N, Macura S, Vajs V, Milosavljevic S: Xanthones from Swertia punctata. Phytochemistry. 2002 Oct;61(4):415-20. doi: 10.1016/s0031-9422(02)00231-5. [PubMed:12377236 ]
Tang SY, Whiteman M, Peng ZF, Jenner A, Yong EL, Halliwell B: Characterization of antioxidant and antiglycation properties and isolation of active ingredients from traditional chinese medicines. Free Radic Biol Med. 2004 Jun 15;36(12):1575-87. doi: 10.1016/j.freeradbiomed.2004.03.017. [PubMed:15182859 ]
Faizi, S., et al. (2006). Faizi, S., et al, Magn. Reson. Chem. 44, 838 (2006). Mag. Reson. Chem..

Showing NP-Card for mangiferin (NP0030184)

MOL for NP0030184 (mangiferin)

3D MOL for NP0030184 (mangiferin)

3D SDF for NP0030184 (mangiferin)

3D-SDF for NP0030184 (mangiferin)

PDB for NP0030184 (mangiferin)

3D PDB for NP0030184 (mangiferin)

SMILES for NP0030184 (mangiferin)

INCHI for NP0030184 (mangiferin)

Structure for NP0030184 (mangiferin)

3D Structure for NP0030184 (mangiferin)