Np mrd loader

Showing NP-Card for Carrageenan, sodium salt of (NP0333870)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 21:02:21 UTC
Updated at2024-09-09 21:02:21 UTC
NP-MRD IDNP0333870
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarrageenan, sodium salt of
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333870 (Carrageenan, sodium salt of)


  Mrv1533007151515362D          

  3  2  0  0  0  0            999 V2000
    1.2375   -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
    2.6664   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
M  END
Download

3D MOL for NP0333870 (Carrageenan, sodium salt of)

Download
3D SDF for NP0333870 (Carrageenan, sodium salt of)

  Mrv1533007151515362D          

  3  2  0  0  0  0            999 V2000
    1.2375   -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
    2.6664   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
FC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H3F/c1-2-3/h2H,1H2

> <INCHI_KEY>
XUCNUKMRBVNAPB-UHFFFAOYSA-N

> <FORMULA>
C2H3F

> <MOLECULAR_WEIGHT>
46.044

> <EXACT_MASS>
46.02187826

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.6783521834586868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluoroethene

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9626637036666666

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
10.189

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroethylene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333870 (Carrageenan, sodium salt of)
Download
PDB for NP0333870 (Carrageenan, sodium salt of)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   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  F   UNK     0       4.977  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

Download
3D PDB for NP0333870 (Carrageenan, sodium salt of)
Download
SMILES for NP0333870 (Carrageenan, sodium salt of)
FC=C
Download
INCHI for NP0333870 (Carrageenan, sodium salt of)
InChI=1S/C2H3F/c1-2-3/h2H,1H2
Download
View in JSmol
Synonyms
ValueSource
1-FluoroethyleneChEBI
FluoroethyleneChEBI
MonofluoroetheneChEBI
MonofluoroethyleneChEBI
Vinyl fluorideChEBI
Chemical FormulaC2H3F
Average Mass46.0440 Da
Monoisotopic Mass46.02188 Da
IUPAC Namefluoroethene
Traditional Namefluoroethylene
CAS Registry NumberNot Available
SMILES
FC=C
InChI Identifier
InChI=1S/C2H3F/c1-2-3/h2H,1H2
InChI KeyXUCNUKMRBVNAPB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassVinyl halides  
Sub ClassVinyl fluorides  
Direct ParentVinyl fluorides  
Alternative Parents
Substituents
  • Fluoroalkene
    • 

  • Haloalkene
    • 

  • Vinyl fluoride
    • 

  • Hydrofluorocarbon
    • 

  • Hydrocarbon derivative
    • 

  • Organofluoride
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.02ALOGPS
logP0.96ChemAxon
logS-0.02ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.19 m³·mol⁻¹ChemAxon
Polarizability3.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009107  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19185  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6339  
PDB IDNot Available
ChEBI ID51314  
Good Scents IDNot Available
References
General ReferencesNot Available