NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid (NP0233931)

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Record Information

Version

2.0

Created at

2022-09-06 15:43:05 UTC

Updated at

2022-09-06 15:43:05 UTC

NP-MRD ID

NP0233931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid

Description

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid is found in Sterculia urens. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.0728   -1.9236    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.2634    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -1.8179    0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0101   -3.1991    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -1.3069   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9171   -2.1578   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    0.1060   -0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7262    0.2871    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.1547    0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9731   -1.0026    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.3196    1.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8494   -1.8891   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -2.0447   -1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -2.2752   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.1842    1.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4777   -0.5183    1.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.1222    0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5919    1.3462   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    1.3687    0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7501    2.0533    1.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.1901   -1.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3140    1.6473   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    2.4117   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.1449   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.2797    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.8855    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -3.6441    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -1.4590   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -3.0545   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.0339   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -0.0177   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.1213    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -1.9570   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.1133    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -0.0541    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    1.9286    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.1153   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    2.0918   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    2.0305    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    0.9009   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    2.4693   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.0890   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.1448   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    3.8520   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 22  1  0
 21  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
 19  9  1  0
 24 44  1  0
 23 42  1  0
 23 43  1  0
 21 40  1  6
 22 41  1  0
  7 30  1  6
  9 31  1  6
 11 32  1  1
 15 34  1  1
 16 35  1  0
 17 36  1  1
 18 37  1  0
 19 38  1  6
 20 39  1  0
 14 33  1  0
  5 28  1  6
  6 29  1  0
  3 26  1  1
  4 27  1  0
  2 25  1  0
M  END


  Mrv1652309062217432D          

 24 24  0  0  1  0            999 V2000
   -0.5230   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.4599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.4599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7+,8+,9-,10-,12-/m0/s1

> <INCHI_KEY>
PNTVHTLNMIMGQX-VJTXAYNASA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.842213581361463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-5.018921670666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.97554371346739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268469303473488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5247268147478277

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
69.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.976  -4.056   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.564  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564  -6.724   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644  -4.056   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.874  -8.057   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.644  -9.391   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.184  -9.391   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.954 -10.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494 -10.725   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.264  -9.391   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.264 -12.058   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.184 -12.058   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.954 -13.392   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.644 -12.058   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.874 -13.392   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874 -10.725   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -10.725   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.184  -6.724   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.954  -8.057   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.954  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.494  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19                                                            
CONECT   21    7   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₀O₁₂

Average Mass

356.2800 Da

Monoisotopic Mass

356.09548 Da

IUPAC Name

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@@H](O)C=O

InChI Identifier

InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7+,8+,9-,10-,12-/m0/s1

InChI Key

PNTVHTLNMIMGQX-VJTXAYNASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sterculia urens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Beta-hydroxy aldehyde
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

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	-5	ChemAxon
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.63 m³·mol⁻¹	ChemAxon
Polarizability	30.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162966990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid (NP0233931)

MOL for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0233931 ((2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxane-2-carboxylic acid)