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Showing NP-Card for Calcium acetate (NP0334564)

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Record Information
Version2.0
Created at2024-09-10 18:55:30 UTC
Updated at2024-09-10 18:55:30 UTC
NP-MRD IDNP0334564
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium acetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334564 (Calcium acetate)

6116
  Mrv0541 02231214332D          

  9  6  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5077    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
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3D MOL for NP0334564 (Calcium acetate)

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3D SDF for NP0334564 (Calcium acetate)
6116
  Mrv0541 02231214332D          

  9  6  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5077    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
NP0334564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
VSGNNIFQASZAOI-UHFFFAOYSA-L

> <FORMULA>
C4H6CaO4

> <MOLECULAR_WEIGHT>
158.166

> <EXACT_MASS>
157.989199835

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.956147569023997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diacetate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.4808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium diacetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334564 (Calcium acetate)
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PDB for NP0334564 (Calcium acetate)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6116                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Ca   UNK     0       7.081   0.385   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       5.747   1.155   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       8.414   1.155   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       4.413  -1.155   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.748  -1.155   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.081   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.413   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    8                                                            
CONECT    7    9                                                            
CONECT    8    2    4    6                                                  
CONECT    9    3    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0334564 (Calcium acetate)
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SMILES for NP0334564 (Calcium acetate)
[Ca++].CC([O-])=O.CC([O-])=O
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INCHI for NP0334564 (Calcium acetate)
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
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Synonyms
ValueSource
Acetate OF limeChEBI
Brown acetate OF limeChEBI
Ca(oac)2ChEBI
Calcium ethanoateChEBI
Calcium(II) acetateChEBI
Gray acetate OF limeChEBI
Lime acetateChEBI
Lime pyroligniteChEBI
PhosloKegg
Acetic acid OF limeGenerator
Brown acetic acid OF limeGenerator
Calcium ethanoic acidGenerator
Calcium(II) acetic acidGenerator
Gray acetic acid OF limeGenerator
Lime acetic acidGenerator
Calcium acetic acidGenerator
Acetic acid, calcium saltMeSH
Acetic acid, calcium salt (2:1)MeSH
Chemical FormulaC4H6CaO4
Average Mass158.1660 Da
Monoisotopic Mass157.98920 Da
IUPAC Namecalcium diacetate
Traditional Namecalcium diacetate
CAS Registry NumberNot Available
SMILES
[Ca++].CC([O-])=O.CC([O-])=O
InChI Identifier
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChI KeyVSGNNIFQASZAOI-UHFFFAOYSA-L
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 carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acids  
Direct ParentCarboxylic acids  
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP0.24ALOGPS
logP-0.22ChemAxon
logS-0.03ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB00258  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015443  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium acetate  
METLIN IDNot Available
PubChem Compound6116  
PDB IDNot Available
ChEBI ID3310  
Good Scents IDNot Available
References
General ReferencesNot Available