NP-MRD: Showing NP-Card for Invert sugar (NP0047388)

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Record Information

Version

2.0

Created at

2022-03-17 20:39:23 UTC

Updated at

2022-03-17 20:39:23 UTC

NP-MRD ID

NP0047388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Invert sugar

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513492D          

 24 22  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2

> <INCHI_KEY>
PJVXUVWGSCCGHT-UHFFFAOYSA-N

> <FORMULA>
C12H24O12

> <MOLECULAR_WEIGHT>
360.312

> <EXACT_MASS>
360.126776213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
16.3788786747863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.602831772026633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.481384767416438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextrose; sorbose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.302   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.970  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.635  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.636   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.969   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.303  -0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.968  -0.385   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.304   0.385   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.635  -1.925   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.636   1.925   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.969   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.303  -1.925   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13   15   19                                                       
CONECT   14   16   20                                                       
CONECT   15   13   17   21                                                  
CONECT   16   14   18   22                                                  
CONECT   17   15   18   23                                                  
CONECT   18   16   17   24                                                  
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   44    0
END

View in JSmol

Synonyms

Value	Source
Invert sugar	MeSH
Invertose	MeSH

Chemical Formula

C₁₂H₂₄O₁₂

Average Mass

360.3120 Da

Monoisotopic Mass

360.12678 Da

IUPAC Name

1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal

Traditional Name

dextrose; sorbose

CAS Registry Number

8013-17-0

SMILES

OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO

InChI Identifier

InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2

InChI Key

PJVXUVWGSCCGHT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Medium-chain aldehyde
Beta-hydroxy aldehyde
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	0.35	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	37.56 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009622

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Inverted sugar syrup

METLIN ID

Not Available

PubChem Compound

21924868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Invert sugar (NP0047388)

MOL for NP0047388 (Invert sugar)

3D MOL for NP0047388 (Invert sugar)

3D SDF for NP0047388 (Invert sugar)

3D-SDF for NP0047388 (Invert sugar)

PDB for NP0047388 (Invert sugar)

3D PDB for NP0047388 (Invert sugar)

SMILES for NP0047388 (Invert sugar)

INCHI for NP0047388 (Invert sugar)

Structure for NP0047388 (Invert sugar)

3D Structure for NP0047388 (Invert sugar)