NP-MRD: Showing NP-Card for 4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid (NP0313849)

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Record Information

Version

2.0

Created at

2022-09-11 11:38:21 UTC

Updated at

2022-09-11 11:38:22 UTC

NP-MRD ID

NP0313849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

Description

4-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxo-1H-isochromen-4-yl)-4-oxobutanoic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid is found in Pelargonium reniforme. 4-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxo-1H-isochromen-4-yl)-4-oxobutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503442D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251503442D          

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    5.9368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    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
  4  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 27 40  1  0  0  0  0
 32 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  2  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C(CC(O)=O)C2=C(OC(=O)C3=CC(O)=C(O)C(O)=C23)C=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34)

> <INCHI_KEY>
YLWUMIWVHGNITI-UHFFFAOYSA-N

> <FORMULA>
C27H24O19

> <MOLECULAR_WEIGHT>
652.47

> <EXACT_MASS>
652.091178553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.185468853179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxo-1H-isochromen-4-yl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.9807249133333337

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.639728336574251

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.176653075737345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6938836856030894

> <JCHEM_POLAR_SURFACE_AREA>
324.57

> <JCHEM_REFRACTIVITY>
143.39379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       1.072   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.842   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.382   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.152  -1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.462  -2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.692  -4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.152  -4.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.462  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.772  -6.668   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.312  -6.668   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -8.002   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.772  -9.336   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.462  -8.002   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.692  -9.336   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.692  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.462   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.772   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   2.667   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.082   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.622   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.223   0.703   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.392  -1.334   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.082   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.312   4.001   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.082   5.335   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.622   5.335   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.392   6.668   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.392   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.702   2.667   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.242   2.667   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.932   1.334   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.702   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.392   1.334   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.553  -0.198   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.772   4.001   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002   5.335   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.462   2.667   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.152   1.334   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.382   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   27   32                                                  
CONECT   41   28   42                                                       
CONECT   42   41                                                            
CONECT   43   18   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxo-1H-isochromen-4-yl)-4-oxobutanoate	Generator

Chemical Formula

C₂₇H₂₄O₁₉

Average Mass

652.4700 Da

Monoisotopic Mass

652.09118 Da

IUPAC Name

4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxo-1H-isochromen-4-yl)-4-oxobutanoic acid

Traditional Name

4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C(CC(O)=O)C2=C(OC(=O)C3=CC(O)=C(O)C(O)=C23)C=O)C(O)C1O

InChI Identifier

InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34)

InChI Key

YLWUMIWVHGNITI-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
Pelargonium reniforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
2-benzopyran
Benzopyran
Benzoate ester
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Benzenoid
Pyran
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Oxane
Heteroaromatic compound
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Aldehyde
Alcohol
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	1.36	ALOGPS
logP	-0.98	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	324.57 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.39 m³·mol⁻¹	ChemAxon
Polarizability	56.19 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid (NP0313849)

MOL for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

3D MOL for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

3D SDF for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

3D-SDF for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

PDB for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

3D PDB for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

SMILES for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

INCHI for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

Structure for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)

3D Structure for NP0313849 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid)