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Showing NP-Card for Crocose (NP0046619)

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Record Information
Version2.0
Created at2022-03-17 20:08:51 UTC
Updated at2022-03-17 20:08:51 UTC
NP-MRD IDNP0046619
Secondary Accession NumbersNone
Natural Product Identification
Common NameCrocose
Description Crocose is found in Coriaria japonica and Primula veris.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046619 (Crocose)


  Mrv1533007131513392D          

 18 17  0  0  1  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 H   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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13  6  2  0  0  0  0
  7 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  7 18  1  6  0  0  0
M  END
Download

3D MOL for NP0046619 (Crocose)

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3D SDF for NP0046619 (Crocose)

  Mrv1533007131513392D          

 18 17  0  0  1  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 H   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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13  6  2  0  0  0  0
  7 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  7 18  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1

> <INCHI_KEY>
INYHXAFWZQXELF-FNKGTGPASA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.943444036301972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.7451776163333332

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048423309925763

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.381484728362855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974501181513843

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
43.599399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046619 (Crocose)
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PDB for NP0046619 (Crocose)
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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.588  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -0.357   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.746  -3.437   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.588  -3.437   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.413  -1.127   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.921  -3.437   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5   10   15                                             
CONECT    4    2    6   11   16                                             
CONECT    5    3    7   12   17                                             
CONECT    6    4    7   13                                                  
CONECT    7    5    6   14   18                                             
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0046619 (Crocose)
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SMILES for NP0046619 (Crocose)
[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
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INCHI for NP0046619 (Crocose)
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1
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View in JSmol
Synonyms
ValueSource
D-Altro-3-heptuloseKegg
Chemical FormulaC7H14O7
Average Mass210.1820 Da
Monoisotopic Mass210.07395 Da
IUPAC Name(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
Traditional Name(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
CAS Registry Number13059-96-6
SMILES
[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
InChI Identifier
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1
InChI KeyINYHXAFWZQXELF-FNKGTGPASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coriaria japonicaLOTUS Database
Crocus sativusFooDB
Primula verisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHeptoses  
Alternative Parents
Substituents
  • Heptose monosaccharide
    • 

  • Beta-hydroxy ketone
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP-2.5ALOGPS
logP-3.7ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)8.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area138.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.6 m³·mol⁻¹ChemAxon
Polarizability18.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005249  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19612  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192877  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available