Np mrd loader

Showing NP-Card for Succistearin (NP0333924)

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Record Information
Version2.0
Created at2024-09-09 21:17:12 UTC
Updated at2024-09-09 21:17:13 UTC
NP-MRD IDNP0333924
Secondary Accession NumbersNone
Natural Product Identification
Common NameSuccistearin
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333924 (Succistearin)


  Mrv2104 05242323492D          

 32 30  0  0  0  0            999 V2000
   -7.8592    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 19  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
  9 10  1  0  0  0  0
 10 11  1  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
Download

3D MOL for NP0333924 (Succistearin)

Download
3D SDF for NP0333924 (Succistearin)

  Mrv2104 05242323492D          

 32 30  0  0  0  0            999 V2000
   -7.8592    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 19  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
  9 10  1  0  0  0  0
 10 11  1  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
SECPBURWFOCMIZ-UHFFFAOYNA-N

> <FORMULA>
C25H48O7

> <MOLECULAR_WEIGHT>
460.652

> <EXACT_MASS>
460.340003886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41224752489007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxyhenicosan-4-one; butanedioic acid

> <JCHEM_LOGP>
6.596526884666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.201976357016873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.444332467137992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0861383191392555

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.99529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxyhenicosan-4-one; succinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333924 (Succistearin)
Download
PDB for NP0333924 (Succistearin)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0     -14.670   0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   0.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -0.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   0.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -0.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   0.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   0.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -0.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   0.449   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -0.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   0.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   0.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   0.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -0.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   0.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -0.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -0.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   0.449   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -1.861   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -1.861   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   1.989   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.304   0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.970  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.638  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.637   0.385   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.972   0.385   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.638  -1.925   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.303  -0.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.637   1.925   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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   20                                                       
CONECT   19    2   21   22                                                  
CONECT   20   18   21   23                                                  
CONECT   21   19   20   24                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   26   27                                                       
CONECT   26   25   28                                                       
CONECT   27   25   29   30                                                  
CONECT   28   26   31   32                                                  
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   28                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   60    0
END

Download
3D PDB for NP0333924 (Succistearin)
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SMILES for NP0333924 (Succistearin)
OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O
Download
INCHI for NP0333924 (Succistearin)
InChI=1/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H48O7
Average Mass460.6520 Da
Monoisotopic Mass460.34000 Da
IUPAC Name2,3-dihydroxyhenicosan-4-one; butanedioic acid
Traditional Name2,3-dihydroxyhenicosan-4-one; succinic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O
InChI Identifier
InChI=1/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChI KeySECPBURWFOCMIZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Beta-hydroxy ketone
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • 1,2-diol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP6.6ChemAxon
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity102 m³·mol⁻¹ChemAxon
Polarizability45.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available