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Showing NP-Card for Cryptoxanthin glucoside (NP0050566)

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Record Information
Version2.0
Created at2022-04-27 21:57:24 UTC
Updated at2022-04-27 21:57:24 UTC
NP-MRD IDNP0050566
Secondary Accession NumbersNone
Natural Product Identification
Common NameCryptoxanthin glucoside
DescriptionCryptoxanthin glucoside belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, cryptoxanthin glucoside is considered to be an isoprenoid. Cryptoxanthin glucoside is found in Erwinia herbicola, Erwinia uredovora and Thermus thermophilus. Based on a literature review very few articles have been published on Cryptoxanthin glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050566 (Cryptoxanthin glucoside)


  Mrv1652304272223572D          

 52 54  0  0  1  0            999 V2000
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 50  1  0  0  0  0
 28 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
Download

3D MOL for NP0050566 (Cryptoxanthin glucoside)

Download
3D SDF for NP0050566 (Cryptoxanthin glucoside)

  Mrv1652304272223572D          

 52 54  0  0  1  0            999 V2000
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44-/m1/s1

> <INCHI_KEY>
ZHJIWERYMKQKHH-XFNMZINASA-N

> <FORMULA>
C46H66O6

> <MOLECULAR_WEIGHT>
715.028

> <EXACT_MASS>
714.485939845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.88112150602429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
7.966526927333331

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200089793719247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210560685502431

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665543

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
225.6946000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050566 (Cryptoxanthin glucoside)
Download
PDB for NP0050566 (Cryptoxanthin glucoside)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.064  -4.440   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.618  -4.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21    2                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   37                                                            
CONECT   50   33                                                            
CONECT   51   28                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

Download
3D PDB for NP0050566 (Cryptoxanthin glucoside)
Download
SMILES for NP0050566 (Cryptoxanthin glucoside)
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for NP0050566 (Cryptoxanthin glucoside)
InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H66O6
Average Mass715.0280 Da
Monoisotopic Mass714.48594 Da
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44-/m1/s1
InChI KeyZHJIWERYMKQKHH-XFNMZINASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pantoea agglomeransBacteria
Pantoea ananatisBacteria
Thermus thermophilus-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Terpene glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP7.66ALOGPS
logP7.97ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity225.69 m³·mol⁻¹ChemAxon
Polarizability88.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000921  
Chemspider ID59700067  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100999958  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References