Np mrd loader

Showing NP-Card for HMBOA dihexose (NP0050030)

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Record Information
Version2.0
Created at2022-03-17 21:22:04 UTC
Updated at2022-03-17 21:22:04 UTC
NP-MRD IDNP0050030
Secondary Accession NumbersNone
Natural Product Identification
Common NameHMBOA dihexose
Description (2R)-2-{[(2S,3R,4S,5R,6R)-4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050030 (HMBOA dihexose)


  Mrv1652308141918262D          

 48 52  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  6  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 15 22  1  0  0  0  0
 22 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28  9  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32 14  1  0  0  0  0
 15 33  1  1  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 20 38  1  1  0  0  0
 39 23  2  0  0  0  0
 40 28  1  0  0  0  0
 41  1  1  0  0  0  0
 41  8  1  0  0  0  0
 42 10  1  0  0  0  0
 27 42  1  0  0  0  0
 43 11  1  0  0  0  0
 43 24  1  0  0  0  0
 12 44  1  0  0  0  0
 26 44  1  0  0  0  0
 45 13  1  0  0  0  0
 45 25  1  0  0  0  0
 46 21  1  0  0  0  0
 46 24  1  0  0  0  0
 22 47  1  6  0  0  0
 47 25  1  0  0  0  0
 26 48  1  6  0  0  0
 27 48  1  1  0  0  0
M  END
Download

3D MOL for NP0050030 (HMBOA dihexose)

Download
3D SDF for NP0050030 (HMBOA dihexose)

  Mrv1652308141918262D          

 48 52  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  6  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 15 22  1  0  0  0  0
 22 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28  9  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32 14  1  0  0  0  0
 15 33  1  1  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 20 38  1  1  0  0  0
 39 23  2  0  0  0  0
 40 28  1  0  0  0  0
 41  1  1  0  0  0  0
 41  8  1  0  0  0  0
 42 10  1  0  0  0  0
 27 42  1  0  0  0  0
 43 11  1  0  0  0  0
 43 24  1  0  0  0  0
 12 44  1  0  0  0  0
 26 44  1  0  0  0  0
 45 13  1  0  0  0  0
 45 25  1  0  0  0  0
 46 21  1  0  0  0  0
 46 24  1  0  0  0  0
 22 47  1  6  0  0  0
 47 25  1  0  0  0  0
 26 48  1  6  0  0  0
 27 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)[C@H]1O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1

> <INCHI_KEY>
HZZBJPDCIZYCHA-GOEQCPIOSA-N

> <FORMULA>
C27H39NO20

> <MOLECULAR_WEIGHT>
697.596

> <EXACT_MASS>
697.20654266

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.94153266729023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S,3R,4S,5R,6R)-4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-5.367095673666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.775175472601187

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.850233813925092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
316.68000000000006

> <JCHEM_REFRACTIVITY>
145.7104

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,3R,4S,5R,6R)-4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050030 (HMBOA dihexose)
Download
PDB for NP0050030 (HMBOA dihexose)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   29                                                       
CONECT    6   12   30                                                       
CONECT    7   13   31                                                       
CONECT    8    2    4   41                                                  
CONECT    9    3   10   28                                                  
CONECT   10    4    9   42                                                  
CONECT   11    5   14   43                                                  
CONECT   12    6   15   44                                                  
CONECT   13    7   21   45                                                  
CONECT   14   11   16   32                                                  
CONECT   15   12   22   33                                                  
CONECT   16   14   18   34                                                  
CONECT   17   19   21   35                                                  
CONECT   18   16   24   36                                                  
CONECT   19   17   25   37                                                  
CONECT   20   22   26   38                                                  
CONECT   21   13   17   46                                                  
CONECT   22   15   20   47                                                  
CONECT   23   27   28   39                                                  
CONECT   24   18   43   46                                                  
CONECT   25   19   45   47                                                  
CONECT   26   20   44   48                                                  
CONECT   27   23   42   48                                                  
CONECT   28    9   23   40                                                  
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40   28                                                            
CONECT   41    1    8                                                       
CONECT   42   10   27                                                       
CONECT   43   11   24                                                       
CONECT   44   12   26                                                       
CONECT   45   13   25                                                       
CONECT   46   21   24                                                       
CONECT   47   22   25                                                       
CONECT   48   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

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3D PDB for NP0050030 (HMBOA dihexose)
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SMILES for NP0050030 (HMBOA dihexose)
COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)[C@H]1O)O2
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INCHI for NP0050030 (HMBOA dihexose)
InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H39NO20
Average Mass697.5960 Da
Monoisotopic Mass697.20654 Da
IUPAC Name(2R)-2-{[(2S,3R,4S,5R,6R)-4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Traditional Name(2R)-2-{[(2S,3R,4S,5R,6R)-4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)[C@H]1O)O2
InChI Identifier
InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1
InChI KeyHZZBJPDCIZYCHA-GOEQCPIOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.9ALOGPS
logP-5.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area316.68 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145.71 m³·mol⁻¹ChemAxon
Polarizability64.94 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 ReferencesNot Available