NP-MRD: Showing NP-Card for 2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid (NP0265656)

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Record Information

Version

2.0

Created at

2022-09-08 09:42:39 UTC

Updated at

2022-09-08 09:42:39 UTC

NP-MRD ID

NP0265656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

Description

2-Phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid is found in Panax ginseng. 2-Phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.8983    1.0590   -2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.0238   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -1.1460   -2.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1542   -0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3041    1.2122    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.6588   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.9398   -0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0037    1.6555    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.7276    0.8667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0348    1.4020    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    2.2687    2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -0.2957   -0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6797   -0.4889   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    0.1891   -1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3072   -0.7757   -2.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4015   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1686    1.3262   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6245    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.1170    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -0.3275    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947   -1.5608    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -2.3311    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.8573    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.8988   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -0.8998   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.8887    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.2232    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.0685    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.1783    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.6189    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    1.9324    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    1.7620    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -1.2808    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -1.4121    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.1205   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.6667   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.5632   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    1.8945   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    1.0718   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.2908    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -1.9389    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -3.2856    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -2.4759    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12  9  1  0
 23 18  1  0
 11 32  1  0
 10 30  1  0
 10 31  1  0
  9 29  1  1
  7 28  1  1
  5 26  1  0
  5 27  1  0
  4 25  1  6
  3 24  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 16 37  1  6
 17 38  1  0
 14 35  1  6
 15 36  1  0
 12 33  1  1
 13 34  1  0
M  END


  Mrv1533004191518012D          

 23 24  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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
    2.1434   -2.0625    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
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   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
    2.1434   -4.5375    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8/c16-6-10-11(17)12(18)13(19)15(23-10)22-7-9(14(20)21)8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)

> <INCHI_KEY>
QKSXDTCOXDRTCI-UHFFFAOYSA-N

> <FORMULA>
C15H20O8

> <MOLECULAR_WEIGHT>
328.317

> <EXACT_MASS>
328.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.843623931786375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-0.8976264186666667

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210980804379489

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9653011019147124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083414575455

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
76.12810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
2-Phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate	Generator

Chemical Formula

C₁₅H₂₀O₈

Average Mass

328.3170 Da

Monoisotopic Mass

328.11582 Da

IUPAC Name

2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

Traditional Name

2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H20O8/c16-6-10-11(17)12(18)13(19)15(23-10)22-7-9(14(20)21)8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)

InChI Key

QKSXDTCOXDRTCI-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
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Sugar acid
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.1	ALOGPS
logP	-0.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.13 m³·mol⁻¹	ChemAxon
Polarizability	31.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid (NP0265656)

MOL for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

3D MOL for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

3D SDF for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

3D-SDF for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

PDB for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

3D PDB for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

SMILES for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

INCHI for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

Structure for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)

3D Structure for NP0265656 (2-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid)