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Showing NP-Card for Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate (NP0334880)

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Record Information
Version2.0
Created at2024-09-10 22:54:29 UTC
Updated at2024-09-10 22:54:29 UTC
NP-MRD IDNP0334880
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
Description Based on a literature review very few articles have been published on Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)


  Mrv2104 05262301262D          

 22 22  0  0  0  0            999 V2000
   -3.9301    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.8548    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

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3D SDF for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

  Mrv2104 05262301262D          

 22 22  0  0  0  0            999 V2000
   -3.9301    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.8548    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+

> <INCHI_KEY>
BHPXBBXWEPCSOK-RMKNXTFCNA-N

> <FORMULA>
C15H24O7

> <MOLECULAR_WEIGHT>
316.35

> <EXACT_MASS>
316.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.768464095508264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

> <JCHEM_LOGP>
0.4955436266666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438956535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19572315732359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093822895178

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.9548

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)
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PDB for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)
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      -7.336   1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.002   1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668   1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   3.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   1.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.000   1.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   1.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.668   1.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666   3.462   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.002   1.923   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.668  -0.386   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.336   1.153   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.336  -0.386   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.676  -1.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.005  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.005   1.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.676   1.923   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.676   3.462   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.336   1.923   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.336  -1.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.676  -2.692   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.342  -3.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)
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SMILES for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)
CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0334880 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)
InChI=1/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+
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Synonyms
ValueSource
Glucosyl (e)-2,6-dimethyl-2,5-heptadienoic acidGenerator
Chemical FormulaC15H24O7
Average Mass316.3500 Da
Monoisotopic Mass316.15220 Da
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate
CAS Registry NumberNot Available
SMILES
CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+
InChI KeyBHPXBBXWEPCSOK-RMKNXTFCNA-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
logP0.5ChemAxon
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.95 m³·mol⁻¹ChemAxon
Polarizability32.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available