NP-MRD: Showing NP-Card for (1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile (NP0156887)

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Record Information

Version

2.0

Created at

2022-09-02 14:09:50 UTC

Updated at

2022-09-02 14:09:50 UTC

NP-MRD ID

NP0156887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile

Description

(1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]Hexane-2-carbonitrile belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. (1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile is found in Passiflora suberosa. Based on a literature review very few articles have been published on (1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]Hexane-2-carbonitrile.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5124    1.9727   -2.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    1.3123   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5017   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6071    0.5050   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    0.0288   -0.9943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1628    0.9888   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.2527   -0.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0140    2.1392    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    2.3644    1.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.0245   -0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5437   -0.5735   -1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -0.9565    0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9449   -0.5990    1.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.1893   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1094   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.9040   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.4174    0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9833   -2.1516    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.1915    1.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1290    0.5773    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.9385    0.7210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2695   -0.3160   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.8533   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.7033    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    3.1036    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.4135    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    0.3479    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.0797   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.9264    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.9028    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.7170    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.6454   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -1.5663   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -0.8819   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -2.0427    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -1.4993    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -0.3199    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.9618    0.7271 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 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  3  2  1  6
  2  1  3  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  3  1  0
 21 19  1  0
  9 26  1  0
  8 24  1  0
  8 25  1  0
  7 23  1  6
  5 22  1  6
 16 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  1
 21 38  1  1
 14 31  1  1
 15 32  1  0
 12 29  1  1
 13 30  1  0
 10 27  1  1
 11 28  1  0
M  END


  Mrv1652309022216092D          

 21 23  0  0  1  0            999 V2000
    1.6810    0.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0835    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    0.8048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3889    0.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6943   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -0.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.9772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654    1.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3955    2.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7546    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070   -2.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2470   -0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)[C@@H]3O[C@H]23)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+/m1/s1

> <INCHI_KEY>
CDFHUZRDGPRGDK-RTPYQRFSSA-N

> <FORMULA>
C12H17NO8

> <MOLECULAR_WEIGHT>
303.267

> <EXACT_MASS>
303.095416511

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.617755435909373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.306432778333334

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.138863805637605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200845127899349

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084264655255

> <JCHEM_POLAR_SURFACE_AREA>
155.93

> <JCHEM_REFRACTIVITY>
62.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0       3.138   1.474   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.804   0.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.471  -0.066   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.156   1.341   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.687   1.502   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.593   0.256   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.124   0.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.029  -0.829   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.561  -0.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.751   1.824   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.282   1.985   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.845   3.070   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.472   4.477   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.314   2.909   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.409   4.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.376  -1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.471  -2.557   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.946  -4.022   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.994  -2.082   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.328  -1.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.994  -0.542   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇NO₈

Average Mass

303.2670 Da

Monoisotopic Mass

303.09542 Da

IUPAC Name

(1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile

Traditional Name

(1S,2S,4R,5S)-4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)[C@@H]3O[C@H]23)C#N)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+/m1/s1

InChI Key

CDFHUZRDGPRGDK-RTPYQRFSSA-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
Passiflora suberosa	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
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Nitrile
Carbonitrile
Ether
Oxirane
Dialkyl ether
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.1	ALOGPS
logP	-3.3	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.72 m³·mol⁻¹	ChemAxon
Polarizability	27.62 Å³	ChemAxon
Number of Rings	3	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

Not Available

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

162844318

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 (1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile (NP0156887)

MOL for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

3D MOL for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

3D SDF for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

3D-SDF for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

PDB for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

3D PDB for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

SMILES for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

INCHI for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

Structure for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)

3D Structure for NP0156887 ((1s,2s,4r,5s)-4-hydroxy-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-oxabicyclo[3.1.0]hexane-2-carbonitrile)