Np mrd loader

Showing NP-Card for 9,10-Epoxyoctadecenoic acid (NP0334734)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 19:43:54 UTC
Updated at2024-09-10 19:43:54 UTC
NP-MRD IDNP0334734
Secondary Accession NumbersNone
Natural Product Identification
Common Name9,10-Epoxyoctadecenoic acid
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334734 (9,10-Epoxyoctadecenoic acid)


  Mrv2104 05252322162D          

 21 21  0  0  0  0            999 V2000
   22.4291  -18.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2720  -20.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5575  -18.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8416  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0165  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5561  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3021  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2706  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9850  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6995  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4141  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8732  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8732  -20.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586  -21.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8430  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586  -22.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4441  -22.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5575  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4441  -23.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
Download

3D MOL for NP0334734 (9,10-Epoxyoctadecenoic acid)

Download
3D SDF for NP0334734 (9,10-Epoxyoctadecenoic acid)

  Mrv2104 05252322162D          

 21 21  0  0  0  0            999 V2000
   22.4291  -18.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2720  -20.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5575  -18.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8416  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0165  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5561  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3021  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2706  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9850  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6995  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4141  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8732  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8732  -20.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586  -21.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8430  -20.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586  -22.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4441  -22.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5575  -19.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4441  -23.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-

> <INCHI_KEY>
FBUKMFOXMZRGRB-YFHOEESVNA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.219920234338566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid

> <JCHEM_LOGP>
5.483879889333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325352098631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825765954202

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
86.92309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
coronaric acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334734 (9,10-Epoxyoctadecenoic acid)
Download
PDB for NP0334734 (9,10-Epoxyoctadecenoic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      41.868 -35.315   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      54.641 -37.419   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      53.307 -35.109   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      42.638 -36.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.097 -36.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.971 -37.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.764 -37.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.305 -36.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.639 -37.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.972 -36.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.430 -36.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.306 -37.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.097 -37.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.640 -36.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.097 -38.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.763 -39.729   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.974 -37.419   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.763 -41.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.429 -42.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.307 -36.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.429 -43.579   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4    1    5    6                                                  
CONECT    5    1    4    7                                                  
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11    7   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   16                                                       
CONECT   16   15   18                                                       
CONECT   17   14   20                                                       
CONECT   18   16   19                                                       
CONECT   19   18   21                                                       
CONECT   20    2    3   17                                                  
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

Download
3D PDB for NP0334734 (9,10-Epoxyoctadecenoic acid)
Download
SMILES for NP0334734 (9,10-Epoxyoctadecenoic acid)
CCCCC\C=C/CC1OC1CCCCCCCC(O)=O
Download
INCHI for NP0334734 (9,10-Epoxyoctadecenoic acid)
InChI=1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H32O3
Average Mass296.4510 Da
Monoisotopic Mass296.23514 Da
IUPAC Name8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid
Traditional Namecoronaric acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CC1OC1CCCCCCCC(O)=O
InChI Identifier
InChI=1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
InChI KeyFBUKMFOXMZRGRB-YFHOEESVNA-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
logP5.48ChemAxon
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity86.92 m³·mol⁻¹ChemAxon
Polarizability37.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available