NP-MRD: Showing NP-Card for Melibiitol (NP0087636)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:26 UTC

Updated at

2022-05-11 16:55:26 UTC

NP-MRD ID

NP0087636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melibiitol

Description

Melibiitol 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. Melibiitol is an extremely weak basic (essentially neutral) compound (based on its pKa). Melibiitol exists in all living organisms, ranging from bacteria to humans. Melibiitol can be biosynthesized from D-galactose and sorbitol; which is catalyzed by the enzyme Alpha-galactosidase a. In humans, melibiitol is involved in galactose metabolism.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    6.8906    0.5157    1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -0.4103    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    0.2558    0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9665    1.3576   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.6833   -0.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5484   -1.7687    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.0410   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9594    0.4827    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -0.7182   -1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9717   -1.8319   -0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.2338   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.8251   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.0467   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.6588    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0522    1.4795   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.8422   -0.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9114    1.8210   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    0.1646    0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2689    0.7664    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    0.0777    1.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0004   -0.7881    2.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4020    1.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0361   -1.5361    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    1.2949    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860   -0.6473   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -1.2842    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    0.5607    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    2.1285   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -1.0465   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -2.6217    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    0.9659   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    1.3868    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.1170   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -2.0449    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.0065   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.3025   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.5783    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.8390   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.2861    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.1461   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    1.4522   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832   -0.8826   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    1.6677    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.1021    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371   -0.2139    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.6403    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -2.1162    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 14  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  4 28  1  0
  5 29  1  6
  6 30  1  0
  7 31  1  6
  8 32  1  0
  9 33  1  6
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
M  END


  Mrv0541 02231220512D          

 23 23  0  0  1  0            999 V2000
    1.7042    0.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7042   -0.6644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -1.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9915   -1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2755    0.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660    0.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1499   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.1618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    0.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5787   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087636

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
PYZZIILDSAJNLZ-QZNPSGCDSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.433577842619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.357899340120294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.276761421689235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5175703094776862

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melibiitol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.181   0.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.181  -1.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.518   1.086   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.844   1.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.518  -2.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.851  -2.018   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.855   0.308   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.514   0.308   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.855  -1.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.524  -3.548   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.198   1.086   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.816   1.073   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.185  -2.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.146   0.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.483   1.073   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.146  -1.234   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.814   0.302   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.483   2.603   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.144   1.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.814  -1.234   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.474   0.302   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.144   2.603   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.804   1.067   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    4   12                                                       
CONECT    9    5   13    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    8   14                                                       
CONECT   13    9                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15   19   20                                                  
CONECT   18   15                                                            
CONECT   19   17   21   22                                                  
CONECT   20   17                                                            
CONECT   21   19   23                                                       
CONECT   22   19                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose	ChEBI
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-alpha-D-galactopyranose	ChEBI
6-O-alpha-D-Galactosyl-D-glucitol	ChEBI
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-a-D-galactopyranose	Generator
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-α-D-galactopyranose	Generator
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-a-D-galactopyranose	Generator
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-α-D-galactopyranose	Generator
6-O-a-D-Galactosyl-D-glucitol	Generator
6-O-Α-D-galactosyl-D-glucitol	Generator
6-O-alpha-delta-Galactosyl-delta-glucitol	HMDB

Chemical Formula

C₁₂H₂₄O₁₁

Average Mass

344.3124 Da

Monoisotopic Mass

344.13186 Da

IUPAC Name

(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol

Traditional Name

melibiitol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

InChI Key

PYZZIILDSAJNLZ-QZNPSGCDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Alkyl glycoside
Fatty alcohol
Sugar alcohol
Monosaccharide
Oxane
Hemiacetal
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

alditol (CHEBI:27527 )

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	-3.1	ALOGPS
logP	-5.5	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	32.43 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

HMDB0006791

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024080

KNApSAcK ID

Not Available

Chemspider ID

389536

KEGG Compound ID

C05399

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440655

PDB ID

Not Available

ChEBI ID

27527

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melibiitol (NP0087636)

MOL for NP0087636 (Melibiitol)

3D MOL for NP0087636 (Melibiitol)

3D SDF for NP0087636 (Melibiitol)

3D-SDF for NP0087636 (Melibiitol)

PDB for NP0087636 (Melibiitol)

3D PDB for NP0087636 (Melibiitol)

SMILES for NP0087636 (Melibiitol)

INCHI for NP0087636 (Melibiitol)

Structure for NP0087636 (Melibiitol)

3D Structure for NP0087636 (Melibiitol)