Np mrd loader

Showing NP-Card for HMBOA trihexose (NP0341781)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-12 10:49:58 UTC
Updated at2024-09-12 10:49:59 UTC
NP-MRD IDNP0341781
Secondary Accession NumbersNone
Natural Product Identification
Common NameHMBOA trihexose
DescriptionHMBOA trihexose 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. Based on a literature review very few articles have been published on HMBOA trihexose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341781 (HMBOA trihexose)


  Mrv2104 05272313222D          

 47 51  0  0  0  0            999 V2000
    4.2214  -19.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214  -21.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -21.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -21.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -17.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -14.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -17.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -17.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -16.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -18.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -14.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -17.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -16.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -19.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -17.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -16.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -14.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -16.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -19.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -18.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -16.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -17.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -14.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516  -12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -12.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -14.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -11.6038    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 19 29  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  0  0  0  0
 17 33  1  0  0  0  0
 26 33  1  0  0  0  0
 34 18  1  0  0  0  0
 34 25  1  0  0  0  0
 35 23  1  0  0  0  0
 24 36  1  0  0  0  0
 36 25  1  0  0  0  0
 26 12  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 37  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 38  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
Download

3D MOL for NP0341781 (HMBOA trihexose)

Download
3D SDF for NP0341781 (HMBOA trihexose)

  Mrv2104 05272313222D          

 47 51  0  0  0  0            999 V2000
    4.2214  -19.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214  -21.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -21.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -21.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -21.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925  -19.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503  -17.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -14.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -17.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -17.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -16.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -18.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -14.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -17.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -16.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -19.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -17.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793  -16.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -14.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -16.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -19.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648  -18.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -16.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -17.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -14.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516  -12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -12.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -14.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661  -12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082  -12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -14.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372  -11.6038    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 19 29  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  0  0  0  0
 17 33  1  0  0  0  0
 26 33  1  0  0  0  0
 34 18  1  0  0  0  0
 34 25  1  0  0  0  0
 35 23  1  0  0  0  0
 24 36  1  0  0  0  0
 36 25  1  0  0  0  0
 26 12  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 37  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 38  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(NC(=O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C3O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H39NO19/c1-40-8-2-3-9-10(4-8)41-27(23(39)28-9)47-26-20(38)22(15(33)12(6-30)43-26)46-25-19(37)17(35)21(13(7-31)44-25)45-24-18(36)16(34)14(32)11(5-29)42-24/h2-4,11-22,24-27,29-38H,5-7H2,1H3,(H,28,39)

> <INCHI_KEY>
ITIKBDWTMWCCHX-UHFFFAOYNA-N

> <FORMULA>
C27H39NO19

> <MOLECULAR_WEIGHT>
681.597

> <EXACT_MASS>
681.21162804

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.42179054900419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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]-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <JCHEM_LOGP>
-5.004303949333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.820952027901289

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.968315692150362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575201405

> <JCHEM_POLAR_SURFACE_AREA>
305.23999999999995

> <JCHEM_REFRACTIVITY>
145.7266

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(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]-7-methoxy-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341781 (HMBOA trihexose)
Download
PDB for NP0341781 (HMBOA trihexose)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       7.880 -37.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.546 -37.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.546 -39.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.880 -40.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.214 -39.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.214 -37.830   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.547 -37.060   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.547 -40.140   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.881 -39.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.881 -37.830   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.215 -40.140   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.215 -37.060   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.213 -37.060   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.879 -37.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.547 -32.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.215 -27.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.881 -33.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.548 -28.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.215 -32.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.216 -28.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.216 -30.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.548 -34.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.882 -27.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.548 -33.210   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.882 -30.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.215 -35.520   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.214 -33.210   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.215 -26.280   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.215 -30.900   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.549 -27.820   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.549 -30.900   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.882 -35.520   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.881 -34.750   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.548 -30.130   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.882 -26.280   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.882 -32.440   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.217 -26.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.883 -25.510   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.883 -23.970   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.216 -23.970   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.549 -23.200   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.216 -25.510   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.217 -27.820   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.217 -23.200   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.882 -23.200   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.549 -26.280   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.549 -21.660   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7   10    6                                                       
CONECT    8    9    5                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    7   12                                                  
CONECT   11    9                                                            
CONECT   12   10   26                                                       
CONECT   13    2   14                                                       
CONECT   14   13                                                            
CONECT   15   17   27                                                       
CONECT   16   18   28                                                       
CONECT   17   15   19   33                                                  
CONECT   18   16   23   34                                                  
CONECT   19   17   24   29                                                  
CONECT   20   21   23   30                                                  
CONECT   21   20   25   31                                                  
CONECT   22   24   26   32                                                  
CONECT   23   18   20   35                                                  
CONECT   24   19   22   36                                                  
CONECT   25   21   34   36                                                  
CONECT   26   22   33   12                                                  
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   17   26                                                       
CONECT   34   18   25                                                       
CONECT   35   23   42                                                       
CONECT   36   24   25                                                       
CONECT   37   38   43                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   41   44                                                  
CONECT   40   41   42   45                                                  
CONECT   41   39   40   47                                                  
CONECT   42   40   46   35                                                  
CONECT   43   37                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   38   42                                                       
CONECT   47   41                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Download
3D PDB for NP0341781 (HMBOA trihexose)
Download
SMILES for NP0341781 (HMBOA trihexose)
COC1=CC2=C(NC(=O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C3O)O2)C=C1
Download
INCHI for NP0341781 (HMBOA trihexose)
InChI=1/C27H39NO19/c1-40-8-2-3-9-10(4-8)41-27(23(39)28-9)47-26-20(38)22(15(33)12(6-30)43-26)46-25-19(37)17(35)21(13(7-31)44-25)45-24-18(36)16(34)14(32)11(5-29)42-24/h2-4,11-22,24-27,29-38H,5-7H2,1H3,(H,28,39)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC27H39NO19
Average Mass681.5970 Da
Monoisotopic Mass681.21163 Da
IUPAC Name2-[(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]-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Traditional Name2-[(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]-7-methoxy-2,4-dihydro-1,4-benzoxazin-3-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(NC(=O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C3O)O2)C=C1
InChI Identifier
InChI=1/C27H39NO19/c1-40-8-2-3-9-10(4-8)41-27(23(39)28-9)47-26-20(38)22(15(33)12(6-30)43-26)46-25-19(37)17(35)21(13(7-31)44-25)45-24-18(36)16(34)14(32)11(5-29)42-24/h2-4,11-22,24-27,29-38H,5-7H2,1H3,(H,28,39)
InChI KeyITIKBDWTMWCCHX-UHFFFAOYNA-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 fatty acyl glycosides of mono- and disaccharides. These 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Benzoxazinone
    • 

  • Benzoxazine
    • 

  • Benzomorpholine
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxazinane
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP-5ChemAxon
pKa (Strongest Acidic)10.97ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area305.24 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145.73 m³·mol⁻¹ChemAxon
Polarizability64.42 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