NP-MRD: Showing NP-Card for 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile (NP0319020)

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Record Information

Version

2.0

Created at

2022-09-11 19:50:38 UTC

Updated at

2022-09-11 19:50:38 UTC

NP-MRD ID

NP0319020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside, also known as passiedulin, belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside has been detected, but not quantified in, fruits. 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile is found in Adenocaulon himalaicum, Aruncus dioicus, Camellia sinensis, Centaurea aspera, Chaenomeles japonica, Gerbera jamesonii, Kageneckia angustifolia, Passiflora edulis, Passiflora tripartita, Perilla frutescens, Phyllagathis rotundifolia, Prunus padus, Prunus persica, Prunus serotina, Prunus serrulata, Prunus zippeliana, Psydrax livida, Sambucus nigra, Vasconcellea quercifolia, Vicia sativa and Xeranthemum cylindraceum. This could make (S)-2-hydroxy-2-phenylacetonitrile O-b-D-allopyranoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.6192    3.4947    0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    2.3962    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.0237    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8718    0.7277   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    0.3873   -0.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3822    1.2343   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    1.1203    0.3172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5266    2.0881   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.0394    0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.2459    0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0723   -0.5211   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -1.3585    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5661   -2.5060   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.9942   -0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1952   -1.9327   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.0742    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -0.1137   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.9712   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.6208    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.4479    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.5851    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    0.9158    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.4222    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.5715    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1252   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    1.8459   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    2.9284    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.3115    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -0.2310    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.6940    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -2.3484   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.9230   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -2.1424    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.4042   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -1.1462   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -2.2981    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -1.9855    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.4218    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  7  1  0
 21 16  1  0
  9 27  1  0
  8 25  1  0
  8 26  1  0
  7 24  1  1
  5 23  1  1
  3 22  1  1
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 14 32  1  6
 15 33  1  0
 12 30  1  1
 13 31  1  0
 10 28  1  1
 11 29  1  0
M  END


  Mrv0541 02241208442D          

 21 22  0  0  0  0            999 V2000
   -2.8575   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2

> <INCHI_KEY>
ZKSZEJFBGODIJW-UHFFFAOYSA-N

> <FORMULA>
C14H17NO6

> <MOLECULAR_WEIGHT>
295.2879

> <EXACT_MASS>
295.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.46593803447138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8170511343333331

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193430953506976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207629178674306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084265018608

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
70.09640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.334  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.334  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.002  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.672  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.672  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.002  -0.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.337  -0.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.002  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.337   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.672   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.330  -0.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.670  -1.532   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.002  -0.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.002   0.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.670   1.537   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.330   0.775   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.672   3.078   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.340   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.334   1.548   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.334  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.672  -3.073   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   11   15                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
Passiedulin	HMDB

Chemical Formula

C₁₄H₁₇NO₆

Average Mass

295.2879 Da

Monoisotopic Mass

295.10559 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2

InChI Key

ZKSZEJFBGODIJW-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
Adenocaulon himalaicum	LOTUS Database	35616633
Aruncus dioicus	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Centaurea aspera	LOTUS Database	35616633
Chaenomeles japonica	LOTUS Database	35616633
Gerbera jamesonii	LOTUS Database	35616633
Kageneckia angustifolia	LOTUS Database	35616633
Passiflora edulis	LOTUS Database	35616633
Passiflora tripartita	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Phyllagathis rotundifolia	LOTUS Database	35616633
Prunus padus	LOTUS Database	35616633
Prunus persica	LOTUS Database	35616633
Prunus serotina	LOTUS Database	35616633
Prunus serrulata	LOTUS Database	35616633
Prunus zippeliana	LOTUS Database	35616633
Psydrax livida	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Vasconcellea quercifolia	LOTUS Database	35616633
Vicia sativa	LOTUS Database	35616633
Xeranthemum cylindraceum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Hexose monosaccharide
O-glycosyl compound
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Polyol
Nitrile
Carbonitrile
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-553 )

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	-0.56	ALOGPS
logP	-0.82	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.1 m³·mol⁻¹	ChemAxon
Polarizability	28.47 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

External Links

HMDB ID

HMDB0039961

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020298

KNApSAcK ID

Not Available

Chemspider ID

500824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

576072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile (NP0319020)

MOL for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

3D MOL for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

3D SDF for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

3D-SDF for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

PDB for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

3D PDB for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

SMILES for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

INCHI for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

Structure for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)

3D Structure for NP0319020 (2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile)