NP-MRD: Showing NP-Card for [(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid (NP0299300)

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Record Information

Version

2.0

Created at

2022-09-10 11:03:19 UTC

Updated at

2022-09-10 11:03:19 UTC

NP-MRD ID

NP0299300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid

Description

[(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid is found in Rubus laciniatus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213032D          

 42 45  0  0  1  0            999 V2000
   -2.8579   -8.2500    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
   -2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   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
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    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
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    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   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    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
    6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    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   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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    8.9175    0.6405   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039    0.6345   -2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7717   -1.4475   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -0.4745   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -1.4945   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742   -2.4920   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -1.4821   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.4898   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660   -2.5079   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.5690   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -1.4056   -0.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4234   -1.4972   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8752    6.7009   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    4.3824   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    3.1895   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.0810   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.9182    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.2286    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -0.0344    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -1.0616    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -2.3407    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408   -3.3885    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.5736    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -3.8486    1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -1.5082    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.0287    2.1604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157   -1.4918    2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -2.0500    2.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8171   -3.2064    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -1.4487    1.2341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6221   -0.1775    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035    1.4552   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5457    0.3658    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.0425    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    6.4323   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0492    0.9696   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -0.9158    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7220   -4.3098    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0663   -3.6400    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 58  1  0
M  END


  Mrv1652309102213032D          

 42 45  0  0  1  0            999 V2000
   -2.8579   -8.2500    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
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   -1.4289   -7.4250    0.0000 O   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
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    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0299300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)C(=O)OC(=O)C(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC=C(O)C(O)=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25-27,29-32H,7H2,(H,33,34)/t16-,17-,18+,19+,25-/m1/s1

> <INCHI_KEY>
ZYAPMQPHTUTWEL-QEYOZYPLSA-N

> <FORMULA>
C25H20O17

> <MOLECULAR_WEIGHT>
592.418

> <EXACT_MASS>
592.070049184

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16781577080559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[(2R,3S,4S,5S,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy]-2-oxoacetic acid

> <JCHEM_LOGP>
-1.5305694374523715

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.551129296679987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5344049899214331

> <JCHEM_PKA_STRONGEST_BASIC>
2.5900907671497153

> <JCHEM_POLAR_SURFACE_AREA>
273.10999999999996

> <JCHEM_REFRACTIVITY>
133.53610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{[(2R,3S,4S,5S,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.335 -15.400   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004 -10.780   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -20.020   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      12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   17   29                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   15   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   13   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₁₇

Average Mass

592.4180 Da

Monoisotopic Mass

592.07005 Da

IUPAC Name

2-[(2-{[(2R,3S,4S,5S,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy]-2-oxoacetic acid

Traditional Name

[(2-{[(2R,3S,4S,5S,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)C(=O)OC(=O)C(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC=C(O)C(O)=C2)[C@H]1O

InChI Identifier

InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25-27,29-32H,7H2,(H,33,34)/t16-,17-,18+,19+,25-/m1/s1

InChI Key

ZYAPMQPHTUTWEL-QEYOZYPLSA-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
Rubus laciniatus	LOTUS Database	35616633

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	-1.5	ChemAxon
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	2.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.54 m³·mol⁻¹	ChemAxon
Polarizability	53.17 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid (NP0299300)

MOL for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

3D MOL for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

3D SDF for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

3D-SDF for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

PDB for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

3D PDB for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

SMILES for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

INCHI for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

Structure for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)

3D Structure for NP0299300 ([(2-{[(2r,3s,4s,5s,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoacetyl)oxy](oxo)acetic acid)