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Showing NP-Card for (6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid (NP0326617)

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Record Information
Version2.0
Created at2022-09-12 08:20:44 UTC
Updated at2022-09-12 08:20:44 UTC
NP-MRD IDNP0326617
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid
Description (6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid is found in Colocasia esculenta.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)


  Mrv1652309122210202D          

 21 21  0  0  1  0            999 V2000
   -1.0461    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    6.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4586    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
Download

3D MOL for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)

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3D SDF for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)

  Mrv1652309122210202D          

 21 21  0  0  1  0            999 V2000
   -1.0461    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    6.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4586    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1O[C@@H]1C\C=C/C\C=C/CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8-/t16-,17-/m1/s1

> <INCHI_KEY>
TVHXKPMFCYEQTM-SGTUEMJUSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.376117910316026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,9Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid

> <JCHEM_LOGP>
5.121958232666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763569677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775125918

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
88.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)
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PDB for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.953  16.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.619  16.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715  16.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.715  14.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.619  13.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.619  12.265   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.151  10.931   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.389  10.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  10.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  10.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.390  10.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.390   8.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.724   7.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.724   6.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390   5.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.056   6.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.723   5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.389   6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.055   5.541   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.278   6.311   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.055   4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)
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SMILES for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)
CCCCC[C@H]1O[C@@H]1C\C=C/C\C=C/CCCCC(O)=O
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INCHI for NP0326617 ((6z,9z)-11-[(2r,3r)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid)
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8-/t16-,17-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H30O3
Average Mass294.4350 Da
Monoisotopic Mass294.21949 Da
IUPAC Name(6Z,9Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid
Traditional Name(6Z,9Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undeca-6,9-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H]1O[C@@H]1C\C=C/C\C=C/CCCCC(O)=O
InChI Identifier
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8-/t16-,17-/m1/s1
InChI KeyTVHXKPMFCYEQTM-SGTUEMJUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Colocasia esculentaLOTUS Database
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
logP5.12ChemAxon
pKa (Strongest Acidic)4.92ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability35.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]