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Showing NP-Card for Sambucus nigra Degraded cyanogenic glycosides (2-Epimer) (NP0335871)

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Record Information
Version2.0
Created at2024-09-11 03:38:37 UTC
Updated at2024-09-11 03:38:37 UTC
NP-MRD IDNP0335871
Secondary Accession NumbersNone
Natural Product Identification
Common NameSambucus nigra Degraded cyanogenic glycosides (2-Epimer)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))


  Mrv2104 05262306102D          

 25 25  0  0  0  0            999 V2000
   -0.1473   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -6.3240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2907   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -7.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -8.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -7.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  7 24  1  1  0  0  0
 24 25  3  0  0  0  0
M  END
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3D MOL for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))

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3D SDF for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))

  Mrv2104 05262306102D          

 25 25  0  0  0  0            999 V2000
   -0.1473   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -6.3240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2907   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -5.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -5.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -7.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -7.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -8.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -7.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -7.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  7 24  1  1  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0335871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CO)OC(O[C@H](C#N)C1=CC=CC=C1)C(O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/s2

> <INCHI_KEY>
BQIOAYLGMWMRRP-MWYLWASHNA-N

> <FORMULA>
C16H19NO8

> <MOLECULAR_WEIGHT>
353.327

> <EXACT_MASS>
353.111066576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60516916574685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

> <JCHEM_LOGP>
0.16727685700000022

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2680676128925

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.976144919476017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049837364232684

> <JCHEM_POLAR_SURFACE_AREA>
135.31

> <JCHEM_REFRACTIVITY>
81.998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))
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PDB for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.275  -8.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.059  -9.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.059 -11.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.275 -11.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.609 -11.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.609  -9.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.942 -11.805   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.276 -11.035   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.610 -11.805   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.943 -11.035   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.277 -11.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.611 -11.035   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.944 -11.805   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.278 -11.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.611  -9.495   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.277 -13.345   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.611 -14.115   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.610 -13.345   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.943 -14.115   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.276 -14.115   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.943 -15.655   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.277 -16.425   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.610 -14.885   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.942 -13.345   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.853 -14.434   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19   20                                                  
CONECT   19   18   21   23                                                  
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24    7   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

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3D PDB for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))
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SMILES for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))
COC(=O)C(CO)OC(O[C@H](C#N)C1=CC=CC=C1)C(O)C(=O)OC
Download
INCHI for NP0335871 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))
InChI=1/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/s2
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SynonymsNot Available
Chemical FormulaC16H19NO8
Average Mass353.3270 Da
Monoisotopic Mass353.11107 Da
IUPAC Namemethyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate
Traditional Namemethyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(CO)OC(O[C@H](C#N)C1=CC=CC=C1)C(O)C(=O)OC
InChI Identifier
InChI=1/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/s2
InChI KeyBQIOAYLGMWMRRP-MWYLWASHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.17ChemAxon
pKa (Strongest Acidic)10.98ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area135.31 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity82 m³·mol⁻¹ChemAxon
Polarizability33.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available