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Showing NP-Card for 6-Methyl-2-methylene-6-octene-1,3,8-triol (NP0338174)

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Record Information
Version2.0
Created at2024-09-11 14:10:56 UTC
Updated at2024-09-11 14:10:57 UTC
NP-MRD IDNP0338174
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Methyl-2-methylene-6-octene-1,3,8-triol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)


  Mrv2104 05262316432D          

 13 12  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

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3D SDF for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

  Mrv2104 05262316432D          

 13 12  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC(O)C(=C)CO)=C\CO

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5-

> <INCHI_KEY>
KSMRZTSAPKWVGY-YVMONPNENA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.90408551223596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol

> <JCHEM_LOGP>
0.04873474266666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.266521957853723

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443906986183435

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044882631088

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
53.39979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)
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PDB for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)
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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.310   5.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.357  -0.206   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    6    8                                                       
CONECT    6    5   11                                                       
CONECT    7    9   12                                                       
CONECT    8    1    3    5                                                  
CONECT    9    2    7   10                                                  
CONECT   10    4    9   13                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)
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SMILES for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)
C\C(CCC(O)C(=C)CO)=C\CO
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INCHI for NP0338174 (6-Methyl-2-methylene-6-octene-1,3,8-triol)
InChI=1/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5-
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SynonymsNot Available
Chemical FormulaC10H18O3
Average Mass186.2510 Da
Monoisotopic Mass186.12559 Da
IUPAC Name(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol
Traditional Name(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol
CAS Registry NumberNot Available
SMILES
C\C(CCC(O)C(=C)CO)=C\CO
InChI Identifier
InChI=1/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5-
InChI KeyKSMRZTSAPKWVGY-YVMONPNENA-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
logP0.049ChemAxon
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.4 m³·mol⁻¹ChemAxon
Polarizability20.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available