Np mrd loader

Showing NP-Card for Stigmasteryl glucoside (NP0333953)

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Record Information
Version2.0
Created at2024-09-09 21:24:38 UTC
Updated at2024-09-09 21:24:38 UTC
NP-MRD IDNP0333953
Secondary Accession NumbersNone
Natural Product Identification
Common NameStigmasteryl glucoside
DescriptionIsolated from soya bean oil (Glycine max). Stigmasteryl glucoside is found in fats and oils, pulses, and cloves.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333953 (Stigmasteryl glucoside)


  Mrv2104 05242323562D          

 43 47  0  0  0  0            999 V2000
   -3.0046   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3081    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
M  END
Download

3D MOL for NP0333953 (Stigmasteryl glucoside)

Download
3D SDF for NP0333953 (Stigmasteryl glucoside)

  Mrv2104 05242323562D          

 43 47  0  0  0  0            999 V2000
   -3.0046   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3081    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  8 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 43  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 35  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)=C(\[H])C(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+

> <INCHI_KEY>
VWDLOXMZIGUBKM-CMDGGOBGNA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.843

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.99715841819207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
5.711719489666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
163.29599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ylidene}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333953 (Stigmasteryl glucoside)
Download
PDB for NP0333953 (Stigmasteryl glucoside)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.609  -0.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.350   4.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.879   5.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.189   1.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.718   2.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   5.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.179   4.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.929   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.985   1.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.824   3.867   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.244   2.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.469   1.301   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.946  -0.147   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.430  -0.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.437   0.759   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.961   2.208   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.508   3.021   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.939  -1.324   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.907  -1.866   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.921   0.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.477   2.479   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      -4.083  -0.412   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.773   3.446   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    1   22                                                       
CONECT    8   42    9   21                                                  
CONECT    9    8   43   22                                                  
CONECT   10   11   23                                                       
CONECT   11   10   25                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   24                                                       
CONECT   15   17   28                                                       
CONECT   16   14   34                                                       
CONECT   17   15   35                                                       
CONECT   18   23   24                                                       
CONECT   19   29   36                                                       
CONECT   20    2    3   22                                                  
CONECT   21    4    8   26                                                  
CONECT   22    7    9   20                                                  
CONECT   23   10   18   34                                                  
CONECT   24   14   18   40                                                  
CONECT   25   11   27   28                                                  
CONECT   26   12   21   35                                                  
CONECT   27   13   25   35                                                  
CONECT   28   15   25   34                                                  
CONECT   29   19   30   41                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   40   41                                                  
CONECT   34    5   16   23   28                                             
CONECT   35    6   17   26   27                                             
CONECT   36   19                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   24   33                                                       
CONECT   41   29   33                                                       
CONECT   42    8                                                            
CONECT   43    9                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0333953 (Stigmasteryl glucoside)
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SMILES for NP0333953 (Stigmasteryl glucoside)
[H]\C(C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)=C(\[H])C(CC)C(C)C
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INCHI for NP0333953 (Stigmasteryl glucoside)
InChI=1/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC35H58O6
Average Mass574.8430 Da
Monoisotopic Mass574.42334 Da
IUPAC Name2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ylidene}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]\C(C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)=C(\[H])C(CC)C(C)C
InChI Identifier
InChI=1/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+
InChI KeyVWDLOXMZIGUBKM-CMDGGOBGNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassStigmastanes and derivatives  
Direct ParentStigmastanes and derivatives  
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
    • 

  • Triterpenoid
    • 

  • Stigmastane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Delta-5-steroid
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP5.71ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity163.3 m³·mol⁻¹ChemAxon
Polarizability69 ųChemAxon
Number of Rings5ChemAxon
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Schrick K, Shiva S, Arpin JC, Delimont N, Isaac G, Tamura P, Welti R: Steryl glucoside and acyl steryl glucoside analysis of Arabidopsis seeds by electrospray ionization tandem mass spectrometry. Lipids. 2012 Feb;47(2):185-93. doi: 10.1007/s11745-011-3602-9. Epub 2011 Aug 10. [PubMed:21830156  ] 
  2. Potocka A, Zimowski J: Metabolism of conjugated sterols in eggplant. Part 2. Phospholipid : steryl glucoside acyltransferase. Acta Biochim Pol. 2008;55(1):135-40. Epub 2008 Jan 16. [PubMed:18196183  ]