NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate (NP0214653)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 14:00:52 UTC

Updated at

2022-09-05 14:00:52 UTC

NP-MRD ID

NP0214653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate

Description

(6-{2,3-Dihydroxy-5-[({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)carbonyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate is found in Cyclamen persicum. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative (6-{2,3-dihydroxy-5-[({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)carbonyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520362D          

 56 60  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 32 52  1  0  0  0  0
 52 53  1  0  0  0  0
 30 54  2  0  0  0  0
 24 54  1  0  0  0  0
 20 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    5.9950    2.0759   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    1.2684   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -0.0643   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.4924   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -2.0066   -0.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8719   -2.3804   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -2.7143    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0135   -1.5651    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -0.7233    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -0.8736    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.0113    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.1985   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.1818   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    0.6017   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.3957   -1.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7986    0.1241   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.0131   -1.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8178   -1.0328   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470   -0.9441   -0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3685    0.1166   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4271    1.0151   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1601    0.2630    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9625    1.3704    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7445    1.5889    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5496    2.7105    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7217    0.6285    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5106    0.8400    4.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408   -0.4806    3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9161   -1.4345    4.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1741   -0.6565    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -0.2725   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4204   -0.3127   -4.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.9056   -3.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5245    0.4956   -4.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    1.4957   -2.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5847    2.5368   -2.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    1.0434    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    1.2140    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.2754    2.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.3443    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.5251    2.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8938    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6617   -5.0371    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -3.6305    1.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3322   -3.6824    2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965   -2.3042    0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0140   -2.3223    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    1.7388   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    3.0768   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133    3.5513   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104    4.8991   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064    2.6947    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    3.2241    0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    1.3609    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237    0.5111    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    0.9155   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2719   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.0011   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -2.4934   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -3.0318   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.6854   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.5306   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3468    0.9992   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -2.0169   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841   -1.1516   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9885    2.1355    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5304    3.3842    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0859    1.6524    4.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3768   -2.2765    4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666   -1.5331    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.2291   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -1.2581   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.6687   -4.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.2271   -5.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.8908   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    3.0350   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    1.7586    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    2.9788    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.0489    2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -4.1609    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -5.0680   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -4.4140    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -3.5072    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -1.5075    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -1.9477    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    3.7360   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812    5.5260   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993    2.5858    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829   -0.4860    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0243   -0.1332    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
  5 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  1  0
  9 10  2  0
 15 35  1  0
 35 36  1  0
 35 33  1  0
 30 22  1  0
 10 11  1  0
 42  7  1  0
 56 48  1  0
 34 74  1  0
 33 73  1  6
 31 71  1  1
 32 72  1  0
 17 63  1  6
 18 64  1  0
 18 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 15 62  1  6
 37 77  1  0
 39 78  1  0
 41 79  1  0
  7 60  1  6
  5 59  1  6
  4 57  1  0
  4 58  1  0
 49 86  1  0
 51 87  1  0
 53 88  1  0
 55 89  1  0
 56 90  1  0
 46 84  1  1
 47 85  1  0
 44 82  1  6
 45 83  1  0
 42 80  1  1
 43 81  1  0
 10 61  1  0
 35 75  1  6
 36 76  1  0
M  END


  Mrv1533004171520362D          

 56 60  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 32 52  1  0  0  0  0
 52 53  1  0  0  0  0
 30 54  2  0  0  0  0
 24 54  1  0  0  0  0
 20 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O23/c34-12-1-9(2-13(35)20(12)39)29(48)51-7-18-23(42)25(44)27(46)32(54-18)53-17-6-11(5-16(38)22(17)41)31(50)56-33-28(47)26(45)24(43)19(55-33)8-52-30(49)10-3-14(36)21(40)15(37)4-10/h1-6,18-19,23-28,32-47H,7-8H2

> <INCHI_KEY>
HNIAOELYVPXNCP-UHFFFAOYSA-N

> <FORMULA>
C33H34O23

> <MOLECULAR_WEIGHT>
798.612

> <EXACT_MASS>
798.149087355

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.67743666300066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoyloxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.44679566033333373

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.315765431716496

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.770967861886134

> <JCHEM_PKA_STRONGEST_BASIC>
-5.539964367752471

> <JCHEM_POLAR_SURFACE_AREA>
389.81000000000006

> <JCHEM_REFRACTIVITY>
175.36189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoyloxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.670 -30.030   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -17.338 -28.490   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.338 -25.410   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10                                                       
CONECT   19    5   20                                                       
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   54                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   52                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
CONECT   48   34   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   32   53                                                  
CONECT   53   52                                                            
CONECT   54   30   24                                                       
CONECT   55   20    2   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(6-{2,3-dihydroxy-5-[({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)carbonyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₃H₃₄O₂₃

Average Mass

798.6120 Da

Monoisotopic Mass

798.14909 Da

IUPAC Name

{6-[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoyloxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{6-[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoyloxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=C2)C1O

InChI Identifier

InChI=1S/C33H34O23/c34-12-1-9(2-13(35)20(12)39)29(48)51-7-18-23(42)25(44)27(46)32(54-18)53-17-6-11(5-16(38)22(17)41)31(50)56-33-28(47)26(45)24(43)19(55-33)8-52-30(49)10-3-14(36)21(40)15(37)4-10/h1-6,18-19,23-28,32-47H,7-8H2

InChI Key

HNIAOELYVPXNCP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cyclamen persicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.22	ALOGPS
logP	-0.45	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	389.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.36 m³·mol⁻¹	ChemAxon
Polarizability	70.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85137745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate (NP0214653)

MOL for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

3D MOL for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

3D SDF for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

3D-SDF for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

PDB for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

3D PDB for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

SMILES for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

INCHI for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

Structure for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)

3D Structure for NP0214653 (3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoate)