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Showing NP-Card for Polyoxyethylene (600) mono- ricinoleate (NP0338429)

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Record Information
Version2.0
Created at2024-09-11 15:26:00 UTC
Updated at2024-09-11 15:26:00 UTC
NP-MRD IDNP0338429
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyoxyethylene (600) mono- ricinoleate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)


  Mrv2104 05262317582D          

 24 23  0  0  0  0            999 V2000
    9.4796   -6.9020    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
    9.4796   -6.0770    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
    8.7651   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -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
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.1895    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
    6.6217   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
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3D MOL for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)

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3D SDF for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)

  Mrv2104 05262317582D          

 24 23  0  0  0  0            999 V2000
    9.4796   -6.9020    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
    9.4796   -6.0770    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
    8.7651   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -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
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.1895    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
    6.6217   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+

> <INCHI_KEY>
SFPNSCZLRJDTGT-SDNWHVSQNA-N

> <FORMULA>
C21H40O3

> <MOLECULAR_WEIGHT>
340.548

> <EXACT_MASS>
340.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.849042730703985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl (9E)-12-hydroxyoctadec-9-enoate

> <JCHEM_LOGP>
6.422304329666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.401256348683585

> <JCHEM_PKA_STRONGEST_BASIC>
-1.311089648631292

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
103.11339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
propyl (9E)-12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)
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PDB for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)
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      17.695 -12.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.695 -11.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.362 -10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.362  -9.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.693  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.027  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.026  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.361  -2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.028  -8.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.361  -3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.028  -6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.694  -4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.694  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.724   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.691  -3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.357  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   19                                                       
CONECT    5    3    6                                                       
CONECT    6    5   13                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    6   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   20                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19    4   24                                                       
CONECT   20   16   17   22                                                  
CONECT   21   18   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)
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SMILES for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)
CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC
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INCHI for NP0338429 (Polyoxyethylene (600) mono- ricinoleate)
InChI=1/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+
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SynonymsNot Available
Chemical FormulaC21H40O3
Average Mass340.5480 Da
Monoisotopic Mass340.29775 Da
IUPAC Namepropyl (9E)-12-hydroxyoctadec-9-enoate
Traditional Namepropyl (9E)-12-hydroxyoctadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC
InChI Identifier
InChI=1/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+
InChI KeySFPNSCZLRJDTGT-SDNWHVSQNA-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
logP6.42ChemAxon
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity103.11 m³·mol⁻¹ChemAxon
Polarizability44.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available