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Showing NP-Card for Calcium octanoate (NP0336604)

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Record Information
Version2.0
Created at2024-09-11 07:02:49 UTC
Updated at2024-09-11 07:02:49 UTC
NP-MRD IDNP0336604
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium octanoate
DescriptionCalcium octanoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Calcium octanoate is a very weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336604 (Calcium octanoate)


  Mrv0541 02241214342D          

 21 18  0  0  0  0            999 V2000
   -0.4932    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.4783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.5612    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.2335    0.0000 Ca  0  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 20  2  0  0  0  0
M  CHG  3   9  -1  19  -1  21   2
M  END
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3D MOL for NP0336604 (Calcium octanoate)

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3D SDF for NP0336604 (Calcium octanoate)

  Mrv0541 02241214342D          

 21 18  0  0  0  0            999 V2000
   -0.4932    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.4783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.5612    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.2335    0.0000 Ca  0  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 20  2  0  0  0  0
M  CHG  3   9  -1  19  -1  21   2
M  END
> <DATABASE_ID>
NP0336604

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C8H16O2.Ca/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2

> <INCHI_KEY>
NDWWLJQHOLSEHX-UHFFFAOYSA-L

> <FORMULA>
C16H30CaO4

> <MOLECULAR_WEIGHT>
326.485

> <EXACT_MASS>
326.177000603

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951037329124276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium dioctanoate

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.112700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dioctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336604 (Calcium octanoate)
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PDB for NP0336604 (Calcium octanoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.921   1.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.921   3.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.309   4.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.539   3.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.539   1.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.927   1.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.927  -0.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.539  -1.219   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.694  -2.759   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -2.154  -0.606   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.927   1.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.927   3.243   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.697   4.014   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.309   3.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.309   1.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.923   0.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.078  -0.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.309  -1.374   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.309  -2.914   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       3.697  -0.606   0.000  0.00  0.00           O+0
HETATM   21 Ca   UNK     0      -0.771  -4.169   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   36    0
END

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3D PDB for NP0336604 (Calcium octanoate)
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SMILES for NP0336604 (Calcium octanoate)
[Ca++].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O
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INCHI for NP0336604 (Calcium octanoate)
InChI=1S/2C8H16O2.Ca/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2
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Synonyms
ValueSource
Calcium octanoic acidGenerator
Chemical FormulaC16H30CaO4
Average Mass326.4850 Da
Monoisotopic Mass326.17700 Da
IUPAC Namecalcium dioctanoate
Traditional Namecalcium dioctanoate
CAS Registry NumberNot Available
SMILES
[Ca++].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C8H16O2.Ca/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2
InChI KeyNDWWLJQHOLSEHX-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Carboxylic acid salt
    • 

  • Organic calcium salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP5.94ALOGPS
logP2.7ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity51.11 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017360  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16610  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available