NP-MRD: Showing NP-Card for cochinchinol B (NP0031628)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:39:14 UTC

Updated at

2021-06-30 00:00:19 UTC

NP-MRD ID

NP0031628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cochinchinol B

Provided By

JEOL Database JEOL Logo

Description

cochinchinol B is found in Cudrania cochinchinensis. cochinchinol B was first documented in 2005 (Zhang, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100393D          

 63 66  0  0  0  0            999 V2000
    3.5313    1.5228    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.1717    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.4269    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1751   -0.3746 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.1495    0.1466   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.5903   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.5075   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1805   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.9436   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.6130   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0527   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.3937   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.4400   -2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4792    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.1420    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4465    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1210    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.3999    4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.4975    4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1890    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.5844    4.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.5086    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8184   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.5010   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.5492   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.9425   -2.8800 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.8095   -0.1472   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.1293   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5069    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.4464    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0016    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.0490    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.3747   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.2995   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6643   -2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2850    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.3279    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.7697    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.8337    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.2696    2.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.4633    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0251   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.3271   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0440   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.1712   -0.0588 Mg  0  2  0  0  0 15  0  0  0  0  0  0
   -0.7606   -1.7071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.8822   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.3641   -5.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8596   -4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.4496   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.1578    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8753    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.0237    4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.2934    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.8591    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7452    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.3363    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    0.7156   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1409   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0623    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    1.2643    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5062    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6074   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 14  1  0  0  0  0
  3  4  1  0  0  0  0
 15 22  2  0  0  0  0
  5  6  1  0  0  0  0
 44 42  2  0  0  0  0
 20 19  2  0  0  0  0
 42 41  1  0  0  0  0
  2  1  2  0  0  0  0
 41 39  2  0  0  0  0
 22 20  1  0  0  0  0
 39 38  1  0  0  0  0
 38 37  2  0  0  0  0
 37 44  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 21  1  0  0  0  0
  6 12  2  0  0  0  0
 17 16  2  0  0  0  0
 37 36  1  0  0  0  0
 44 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 27 36  1  0  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
 16 15  1  0  0  0  0
 24 23  2  0  0  0  0
 11  9  2  0  0  0  0
 39 40  1  0  0  0  0
 15 14  1  0  0  0  0
 42 43  1  0  0  0  0
  9  8  1  0  0  0  0
 28 34  2  0  0  0  0
 22  2  1  0  0  0  0
 34 33  1  0  0  0  0
  8  7  2  0  0  0  0
 33 31  2  0  0  0  0
  7  6  1  0  0  0  0
 31 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 29  2  0  0  0  0
 29 28  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
  3  5  2  0  0  0  0
 34 35  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 19 53  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 54  1  0  0  0  0
 11 49  1  0  0  0  0
  8 47  1  0  0  0  0
  7 46  1  0  0  0  0
 10 48  1  0  0  0  0
 13 50  1  0  0  0  0
 41 62  1  0  0  0  0
 38 60  1  0  0  0  0
 40 61  1  0  0  0  0
 43 63  1  0  0  0  0
 33 58  1  0  0  0  0
 30 56  1  0  0  0  0
 29 55  1  0  0  0  0
 32 57  1  0  0  0  0
 35 59  1  0  0  0  0
M  CHG  3   4  -1  26  -1  45   2
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.5313    1.5228    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.1717    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.4269    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1751   -0.3746 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1495    0.1466   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.5903   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.5075   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1805   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.9436   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.6130   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0527   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.3937   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.4400   -2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4792    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.1420    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4465    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1210    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.3999    4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.4975    4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1890    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.5844    4.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.5086    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8184   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.5010   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.5492   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.9425   -2.8800 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8095   -0.1472   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.1293   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5069    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.4464    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0016    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.0490    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.3747   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.2995   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6643   -2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2850    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.3279    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.7697    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.8337    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.2696    2.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.4633    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0251   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.3271   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0440   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.1712   -0.0588 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -0.7606   -1.7071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.8822   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.3641   -5.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8596   -4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.4496   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.1578    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8753    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.0237    4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.2934    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.8591    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7452    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.3363    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    0.7156   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1409   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0623    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    1.2643    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5062    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6074   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 14  1  0
  3  4  1  0
 15 22  2  0
  5  6  1  0
 44 42  2  0
 20 19  2  0
 42 41  1  0
  2  1  2  0
 41 39  2  0
 22 20  1  0
 39 38  1  0
 38 37  2  0
 37 44  1  0
 17 18  1  0
 19 17  1  0
 20 21  1  0
  6 12  2  0
 17 16  2  0
 37 36  1  0
 44 24  1  0
 24 25  1  0
 25 27  2  0
 27 36  1  0
 12 11  1  0
 27 28  1  0
 16 15  1  0
 24 23  2  0
 11  9  2  0
 39 40  1  0
 15 14  1  0
 42 43  1  0
  9  8  1  0
 28 34  2  0
 22  2  1  0
 34 33  1  0
  8  7  2  0
 33 31  2  0
  7  6  1  0
 31 30  1  0
  2  3  1  0
 30 29  2  0
 29 28  1  0
  9 10  1  0
 31 32  1  0
  3  5  2  0
 34 35  1  0
 12 13  1  0
 25 26  1  0
 19 53  1  0
 16 51  1  0
 18 52  1  0
 21 54  1  0
 11 49  1  0
  8 47  1  0
  7 46  1  0
 10 48  1  0
 13 50  1  0
 41 62  1  0
 38 60  1  0
 40 61  1  0
 43 63  1  0
 33 58  1  0
 30 56  1  0
 29 55  1  0
 32 57  1  0
 35 59  1  0
M  CHG  3   4  -1  26  -1  45   2
M  END


  Mrv1652306202100393D          

 63 66  0  0  0  0            999 V2000
    3.5313    1.5228    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.1717    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.4269    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1751   -0.3746 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.1495    0.1466   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.5903   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.5075   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1805   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.9436   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.6130   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0527   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.3937   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.4400   -2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4792    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.1420    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4465    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1210    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.3999    4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.4975    4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1890    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.5844    4.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.5086    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8184   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.5010   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.5492   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.9425   -2.8800 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.8095   -0.1472   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.1293   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5069    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.4464    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0016    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.0490    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.3747   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.2995   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6643   -2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2850    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.3279    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.7697    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.8337    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.2696    2.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.4633    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0251   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.3271   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0440   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.1712   -0.0588 Mg  0  2  0  0  0 15  0  0  0  0  0  0
   -0.7606   -1.7071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.8822   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.3641   -5.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8596   -4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.4496   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.1578    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8753    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.0237    4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.2934    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.8591    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7452    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.3363    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    0.7156   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1409   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0623    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    1.2643    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5062    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6074   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 14  1  0  0  0  0
  3  4  1  0  0  0  0
 15 22  2  0  0  0  0
  5  6  1  0  0  0  0
 44 42  2  0  0  0  0
 20 19  2  0  0  0  0
 42 41  1  0  0  0  0
  2  1  2  0  0  0  0
 41 39  2  0  0  0  0
 22 20  1  0  0  0  0
 39 38  1  0  0  0  0
 38 37  2  0  0  0  0
 37 44  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 21  1  0  0  0  0
  6 12  2  0  0  0  0
 17 16  2  0  0  0  0
 37 36  1  0  0  0  0
 44 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 27 36  1  0  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
 16 15  1  0  0  0  0
 24 23  2  0  0  0  0
 11  9  2  0  0  0  0
 39 40  1  0  0  0  0
 15 14  1  0  0  0  0
 42 43  1  0  0  0  0
  9  8  1  0  0  0  0
 28 34  2  0  0  0  0
 22  2  1  0  0  0  0
 34 33  1  0  0  0  0
  8  7  2  0  0  0  0
 33 31  2  0  0  0  0
  7  6  1  0  0  0  0
 31 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 29  2  0  0  0  0
 29 28  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
  3  5  2  0  0  0  0
 34 35  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 19 53  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 54  1  0  0  0  0
 11 49  1  0  0  0  0
  8 47  1  0  0  0  0
  7 46  1  0  0  0  0
 10 48  1  0  0  0  0
 13 50  1  0  0  0  0
 41 62  1  0  0  0  0
 38 60  1  0  0  0  0
 40 61  1  0  0  0  0
 43 63  1  0  0  0  0
 33 58  1  0  0  0  0
 30 56  1  0  0  0  0
 29 55  1  0  0  0  0
 32 57  1  0  0  0  0
 35 59  1  0  0  0  0
M  CHG  3   4  -1  26  -1  45   2
M  END
> <DATABASE_ID>
NP0031628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([O-])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1.[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([O-])C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/2C15H10O7.Mg/c2*16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;/h2*1-5,16-19,21H;/q;;+2/p-2

> <INCHI_KEY>
MQRQSWHJJCUDST-UHFFFAOYSA-L

> <FORMULA>
C30H18MgO14

> <MOLECULAR_WEIGHT>
626.765

> <EXACT_MASS>
626.05469696

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
28.30494014156102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate)

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.656176699115524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368742132089664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.063175207638122

> <JCHEM_POLAR_SURFACE_AREA>
130.28

> <JCHEM_REFRACTIVITY>
87.41250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion bis(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-olate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.5313    1.5228    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.1717    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.4269    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1751   -0.3746 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1495    0.1466   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.5903   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.5075   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1805   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.9436   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.6130   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0527   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.3937   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.4400   -2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4792    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.1420    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4465    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1210    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.3999    4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.4975    4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1890    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.5844    4.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.5086    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8184   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.5010   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.5492   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.9425   -2.8800 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8095   -0.1472   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.1293   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5069    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.4464    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0016    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.0490    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.3747   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.2995   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6643   -2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2850    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.3279    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.7697    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.8337    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.2696    2.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.4633    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0251   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.3271   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0440   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.1712   -0.0588 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -0.7606   -1.7071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.8822   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.3641   -5.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8596   -4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.4496   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.1578    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8753    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.0237    4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.2934    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.8591    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7452    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.3363    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    0.7156   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1409   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0623    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    1.2643    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5062    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6074   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 14  1  0
  3  4  1  0
 15 22  2  0
  5  6  1  0
 44 42  2  0
 20 19  2  0
 42 41  1  0
  2  1  2  0
 41 39  2  0
 22 20  1  0
 39 38  1  0
 38 37  2  0
 37 44  1  0
 17 18  1  0
 19 17  1  0
 20 21  1  0
  6 12  2  0
 17 16  2  0
 37 36  1  0
 44 24  1  0
 24 25  1  0
 25 27  2  0
 27 36  1  0
 12 11  1  0
 27 28  1  0
 16 15  1  0
 24 23  2  0
 11  9  2  0
 39 40  1  0
 15 14  1  0
 42 43  1  0
  9  8  1  0
 28 34  2  0
 22  2  1  0
 34 33  1  0
  8  7  2  0
 33 31  2  0
  7  6  1  0
 31 30  1  0
  2  3  1  0
 30 29  2  0
 29 28  1  0
  9 10  1  0
 31 32  1  0
  3  5  2  0
 34 35  1  0
 12 13  1  0
 25 26  1  0
 19 53  1  0
 16 51  1  0
 18 52  1  0
 21 54  1  0
 11 49  1  0
  8 47  1  0
  7 46  1  0
 10 48  1  0
 13 50  1  0
 41 62  1  0
 38 60  1  0
 40 61  1  0
 43 63  1  0
 33 58  1  0
 30 56  1  0
 29 55  1  0
 32 57  1  0
 35 59  1  0
M  CHG  3   4  -1  26  -1  45   2
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       3.531   1.523   2.061  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.488   1.172   1.502  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.413   0.427   0.172  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.530   0.175  -0.375  0.00  0.00           O-1
HETATM    5  C   UNK     0       1.149   0.147  -0.254  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.847  -0.590  -1.527  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.226  -1.508  -1.520  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.626  -2.180  -2.679  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.040  -1.944  -3.872  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.375  -2.613  -4.986  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.104  -1.053  -3.921  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.506  -0.394  -2.755  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.585   0.440  -2.906  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.023   0.479   0.412  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.039   1.142   1.599  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.175   1.446   2.221  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.177   2.121   3.438  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.382   2.400   4.014  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.017   2.498   4.044  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   2.189   3.415  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.366   2.584   4.058  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.235   1.509   2.187  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.917  -0.818  -2.879  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.242  -0.501  -1.895  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.282  -0.549  -1.823  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.864  -0.943  -2.880  0.00  0.00           O-1
HETATM   27  C   UNK     0      -0.810  -0.147  -0.634  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.283  -0.129  -0.343  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.705  -0.507   0.950  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.050  -0.446   1.332  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.999  -0.002   0.424  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.302   0.049   0.827  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.626   0.375  -0.860  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.282   0.300  -1.237  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.025   0.664  -2.534  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.086   0.285   0.470  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.274   0.328   0.411  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.945   0.770   1.555  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.335   0.834   1.557  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.955   1.270   2.692  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.066   0.463   0.434  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.386   0.025  -0.700  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.157  -0.327  -1.779  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.984  -0.044  -0.714  0.00  0.00           C+0
HETATM   45 Mg   UNK     0       4.572  -7.171  -0.059  0.00  0.00          Mg+2
HETATM   46  H   UNK     0      -0.761  -1.707  -0.594  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.453  -2.882  -2.644  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.223  -2.364  -5.710  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.647  -0.860  -4.839  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.037   0.450  -2.014  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.112   1.158   1.754  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.215   2.875   4.845  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.036   3.024   4.992  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.117   2.293   3.481  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.975  -0.859   1.676  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.347  -0.745   2.331  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.827   0.336   0.062  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.351   0.716  -1.589  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.216   0.141  -2.799  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.383   1.062   2.436  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.913   1.264   2.532  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.150   0.506   0.416  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.525  -0.607  -2.487  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   22    3                                                  
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5   14    6    3                                                  
CONECT    6    5   12    7                                                  
CONECT    7    8    6   46                                                  
CONECT    8    9    7   47                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   48                                                       
CONECT   11   12    9   49                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   50                                                       
CONECT   14    5   15                                                       
CONECT   15   22   16   14                                                  
CONECT   16   17   15   51                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   52                                                       
CONECT   19   20   17   53                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   54                                                       
CONECT   22   15   20    2                                                  
CONECT   23   24                                                            
CONECT   24   44   25   23                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   36   28                                                  
CONECT   28   27   34   29                                                  
CONECT   29   30   28   55                                                  
CONECT   30   31   29   56                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31   57                                                       
CONECT   33   34   31   58                                                  
CONECT   34   28   33   35                                                  
CONECT   35   34   59                                                       
CONECT   36   37   27                                                       
CONECT   37   38   44   36                                                  
CONECT   38   39   37   60                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   61                                                       
CONECT   41   42   39   62                                                  
CONECT   42   44   41   43                                                  
CONECT   43   42   63                                                       
CONECT   44   42   37   24                                                  
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
CONECT   60   38                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   43                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
    3.5313    1.5228    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.1717    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.4269    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1751   -0.3746 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1495    0.1466   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.5903   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.5075   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -2.1805   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.9436   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.6130   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0527   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.3937   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.4400   -2.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4792    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.1420    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4465    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.1210    3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.3999    4.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.4975    4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1890    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.5844    4.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.5086    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8184   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.5010   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.5492   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.9425   -2.8800 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8095   -0.1472   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.1293   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5069    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.4464    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0016    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.0490    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.3747   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.2995   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    0.6643   -2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.2850    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.3279    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.7697    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.8337    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.2696    2.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.4633    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.0251   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.3271   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0440   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.1712   -0.0588 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -0.7606   -1.7071   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.8822   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.3641   -5.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8596   -4.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.4496   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.1578    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8753    4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.0237    4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.2934    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.8591    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.7452    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    0.3363    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    0.7156   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1409   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0623    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    1.2643    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5062    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.6074   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 14  1  0
  3  4  1  0
 15 22  2  0
  5  6  1  0
 44 42  2  0
 20 19  2  0
 42 41  1  0
  2  1  2  0
 41 39  2  0
 22 20  1  0
 39 38  1  0
 38 37  2  0
 37 44  1  0
 17 18  1  0
 19 17  1  0
 20 21  1  0
  6 12  2  0
 17 16  2  0
 37 36  1  0
 44 24  1  0
 24 25  1  0
 25 27  2  0
 27 36  1  0
 12 11  1  0
 27 28  1  0
 16 15  1  0
 24 23  2  0
 11  9  2  0
 39 40  1  0
 15 14  1  0
 42 43  1  0
  9  8  1  0
 28 34  2  0
 22  2  1  0
 34 33  1  0
  8  7  2  0
 33 31  2  0
  7  6  1  0
 31 30  1  0
  2  3  1  0
 30 29  2  0
 29 28  1  0
  9 10  1  0
 31 32  1  0
  3  5  2  0
 34 35  1  0
 12 13  1  0
 25 26  1  0
 19 53  1  0
 16 51  1  0
 18 52  1  0
 21 54  1  0
 11 49  1  0
  8 47  1  0
  7 46  1  0
 10 48  1  0
 13 50  1  0
 41 62  1  0
 38 60  1  0
 40 61  1  0
 43 63  1  0
 33 58  1  0
 30 56  1  0
 29 55  1  0
 32 57  1  0
 35 59  1  0
M  CHG  3   4  -1  26  -1  45   2
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈MgO₁₄

Average Mass

626.7650 Da

Monoisotopic Mass

626.05470 Da

IUPAC Name

magnesium(2+) ion bis(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate)

Traditional Name

magnesium(2+) ion bis(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-olate)

CAS Registry Number

Not Available

SMILES

[Mg++].[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([O-])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1.[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C([O-])C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/2C15H10O7.Mg/c2*16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;/h2*1-5,16-19,21H;/q;;+2/p-2

InChI Key

MQRQSWHJJCUDST-UHFFFAOYSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maclura cochinchinensis	JEOL database	Zhang, P., et al, Phytochemistry 66, 2759 (2005)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	2.16	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.41 m³·mol⁻¹	ChemAxon
Polarizability	28.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, P., et al. (2005). Zhang, P., et al, Phytochemistry 66, 2759 (2005) . Phytochem..

Showing NP-Card for cochinchinol B (NP0031628)

MOL for NP0031628 (cochinchinol B)

3D MOL for NP0031628 (cochinchinol B)

3D SDF for NP0031628 (cochinchinol B)

3D-SDF for NP0031628 (cochinchinol B)

PDB for NP0031628 (cochinchinol B)

3D PDB for NP0031628 (cochinchinol B)

SMILES for NP0031628 (cochinchinol B)

INCHI for NP0031628 (cochinchinol B)

Structure for NP0031628 (cochinchinol B)

3D Structure for NP0031628 (cochinchinol B)