NP-MRD: Showing NP-Card for 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate (NP0277383)

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Record Information

Version

2.0

Created at

2022-09-09 02:00:11 UTC

Updated at

2022-09-09 02:00:11 UTC

NP-MRD ID

NP0277383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

Description

4,5-Bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate is found in Gentiana linearis. Based on a literature review very few articles have been published on 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204002D          

 66 71  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    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  -11.5500    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
    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
    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
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    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    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 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
    0.7145  -10.3125    0.0000 O   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
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
  4 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 60 66  1  0  0  0  0
  3 66  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -7.4961   -2.0677   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6196   -1.4242   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0480   -0.4501   -0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0501   -0.1832    0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2153    0.8618    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.5639    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1689    0.7807   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.7566   -0.7524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2467   -0.3437   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.6043   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.7659   -1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -4.1022   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -2.7005   -2.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.7523    0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1770   -0.2839    0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4349    2.8031   -1.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4380    2.8368   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    1.6249    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930    2.1861   -2.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4502    1.7163   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6208   -2.3574    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5671    1.5138    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8161    1.7875   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2786   -1.6564   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5053   -1.0344    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -0.4475    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7118   -4.4474   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092204002D          

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M  END
> <DATABASE_ID>
NP0277383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2OC=C3C(CCOC3=O)C2C=C)C(OC(C)=O)C(OC(C)=O)C1OC(=O)C1=CC=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O25/c1-5-18-19-9-10-55-36(53)21(19)12-57-38(18)66-41-35(60-17(4)45)34(59-16(3)44)33(25(64-41)14-56-15(2)43)65-37(54)20-7-6-8-22(26(20)46)61-40-32(52)30(50)28(48)24(63-40)13-58-39-31(51)29(49)27(47)23(11-42)62-39/h5-8,12,18-19,23-25,27-35,38-42,46-52H,1,9-11,13-14H2,2-4H3

> <INCHI_KEY>
KSEGFPBHGPMGNK-UHFFFAOYSA-N

> <FORMULA>
C41H52O25

> <MOLECULAR_WEIGHT>
944.842

> <EXACT_MASS>
944.279767174

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.66013149721546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

> <JCHEM_LOGP>
-1.3065530329999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.910208497204005

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.108823782737474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
357.95

> <JCHEM_REFRACTIVITY>
207.2440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   26   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   24   45                                                  
CONECT   45   44                                                            
CONECT   46   22   18   47                                                  
CONECT   47   46                                                            
CONECT   48   14   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48    6   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    4   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   60    3                                                  
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Value	Source
4,5-Bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₄₁H₅₂O₂₅

Average Mass

944.8420 Da

Monoisotopic Mass

944.27977 Da

IUPAC Name

4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

Traditional Name

4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2OC=C3C(CCOC3=O)C2C=C)C(OC(C)=O)C(OC(C)=O)C1OC(=O)C1=CC=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C1O

InChI Identifier

InChI=1S/C41H52O25/c1-5-18-19-9-10-55-36(53)21(19)12-57-38(18)66-41-35(60-17(4)45)34(59-16(3)44)33(25(64-41)14-56-15(2)43)65-37(54)20-7-6-8-22(26(20)46)61-40-32(52)30(50)28(48)24(63-40)13-58-39-31(51)29(49)27(47)23(11-42)62-39/h5-8,12,18-19,23-25,27-35,38-42,46-52H,1,9-11,13-14H2,2-4H3

InChI Key

KSEGFPBHGPMGNK-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
Gentiana linearis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenolic glycoside
O-hydroxybenzoic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Delta valerolactone
Delta_valerolactone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Vinylogous ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-1.3	ChemAxon
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	357.95 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	207.24 m³·mol⁻¹	ChemAxon
Polarizability	89.66 Å³	ChemAxon
Number of Rings	6	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

162963877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate (NP0277383)

MOL for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

PDB for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

Structure for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0277383 (4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate)