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Showing NP-Card for cis-p-Coumaric acid 4-glucoside (NP0334954)

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Record Information
Version2.0
Created at2024-09-10 23:14:04 UTC
Updated at2024-09-10 23:14:04 UTC
NP-MRD IDNP0334954
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-p-Coumaric acid 4-glucoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334954 (cis-p-Coumaric acid 4-glucoside)


  Mrv2104 05262301462D          

 23 24  0  0  0  0            999 V2000
   -1.4278   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  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
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
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3D MOL for NP0334954 (cis-p-Coumaric acid 4-glucoside)

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3D SDF for NP0334954 (cis-p-Coumaric acid 4-glucoside)

  Mrv2104 05262301462D          

 23 24  0  0  0  0            999 V2000
   -1.4278   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  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
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+

> <INCHI_KEY>
LJFYQZQUAULRDF-ZZXKWVIFNA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.301

> <EXACT_MASS>
326.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.848970154050654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.43554715499999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200141772869738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531352886083869

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334954 (cis-p-Coumaric acid 4-glucoside)
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PDB for NP0334954 (cis-p-Coumaric acid 4-glucoside)
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  O   UNK     0      -2.665  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.665  -1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.000  -2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.000  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.334  -5.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.334  -6.545   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.001  -1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333  -4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -5.005   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.665  -6.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.333   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.001  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.002   5.005   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.334   4.235   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.002   6.545   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.001  -5.005   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   23                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0334954 (cis-p-Coumaric acid 4-glucoside)
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SMILES for NP0334954 (cis-p-Coumaric acid 4-glucoside)
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O
Download
INCHI for NP0334954 (cis-p-Coumaric acid 4-glucoside)
InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H18O8
Average Mass326.3010 Da
Monoisotopic Mass326.10017 Da
IUPAC Name(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
Traditional Name(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+
InChI KeyLJFYQZQUAULRDF-ZZXKWVIFNA-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
logP-0.44ChemAxon
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.19 m³·mol⁻¹ChemAxon
Polarizability31.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available