Np mrd loader

Showing NP-Card for Sesamose (NP0049253)

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Record Information
Version2.0
Created at2022-03-17 21:09:31 UTC
Updated at2022-03-17 21:09:31 UTC
NP-MRD IDNP0049253
Secondary Accession NumbersNone
Natural Product Identification
Common NameSesamose
DescriptionSesamose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Sesamose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Sesamose has been detected, but not quantified in, fats and oils and sesames. This could make sesamose a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049253 (Sesamose)


  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    9.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   10.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    9.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  5  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  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
 38 20  1  0  0  0  0
 39  3  1  0  0  0  0
 39 21  1  0  0  0  0
 40  4  1  0  0  0  0
 40 22  1  0  0  0  0
 41  6  1  0  0  0  0
 41 21  1  0  0  0  0
 42  7  1  0  0  0  0
 42 22  1  0  0  0  0
 43  8  1  0  0  0  0
 43 23  1  0  0  0  0
 44  9  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
Download

3D MOL for NP0049253 (Sesamose)

Download
3D SDF for NP0049253 (Sesamose)

  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    9.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   10.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    9.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  5  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  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
 38 20  1  0  0  0  0
 39  3  1  0  0  0  0
 39 21  1  0  0  0  0
 40  4  1  0  0  0  0
 40 22  1  0  0  0  0
 41  6  1  0  0  0  0
 41 21  1  0  0  0  0
 42  7  1  0  0  0  0
 42 22  1  0  0  0  0
 43  8  1  0  0  0  0
 43 23  1  0  0  0  0
 44  9  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2

> <INCHI_KEY>
VGKIRQHUZIZMIP-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.956251239104176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050625176503932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625762410394486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
133.60069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049253 (Sesamose)
Download
PDB for NP0049253 (Sesamose)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.810  16.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.008   1.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.212  13.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.397   3.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.042   8.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.303  16.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.476   1.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.181  12.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.827  18.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.850  -0.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.675  12.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.842   4.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.321  18.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.319  -0.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.645  11.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.291  17.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.413   1.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120  10.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.766  16.148   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.040   2.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.627   9.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.840  17.796   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.913   0.305   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.535   8.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.858  19.581   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.755  -1.262   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.199  14.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.747   3.560   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.845  20.221   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.692  -1.584   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.138  11.890   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.784  17.932   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.118   0.907   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.090   8.961   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.783   6.747   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.736  15.003   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.135   3.721   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.273  15.827   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.571   2.636   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.657  10.929   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.826   6.271   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.103   8.320   0.000  0.00  0.00           O+0
CONECT    1    6   25                                                       
CONECT    2    7   26                                                       
CONECT    3    8   39                                                       
CONECT    4    9   40                                                       
CONECT    5   24   27                                                       
CONECT    6    1   10   41                                                  
CONECT    7    2   11   42                                                  
CONECT    8    3   12   43                                                  
CONECT    9    4   13   44                                                  
CONECT   10    6   14   28                                                  
CONECT   11    7   15   29                                                  
CONECT   12    8   16   30                                                  
CONECT   13    9   20   31                                                  
CONECT   14   10   17   32                                                  
CONECT   15   11   18   33                                                  
CONECT   16   12   19   34                                                  
CONECT   17   14   21   35                                                  
CONECT   18   15   22   36                                                  
CONECT   19   16   23   37                                                  
CONECT   20   13   24   38                                                  
CONECT   21   17   39   41                                                  
CONECT   22   18   40   42                                                  
CONECT   23   19   43   45                                                  
CONECT   24    5   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    3   21                                                       
CONECT   40    4   22                                                       
CONECT   41    6   21                                                       
CONECT   42    7   22                                                       
CONECT   43    8   23                                                       
CONECT   44    9   24                                                       
CONECT   45   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

Download
3D PDB for NP0049253 (Sesamose)
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SMILES for NP0049253 (Sesamose)
OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for NP0049253 (Sesamose)
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2
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View in JSmol
Synonyms
ValueSource
a-D-Galactopyranosyl-(1->6)-b-D-fructofuranosyl-(2->1)-[a-D-galactopyranosyl-(1->6)]-a-D-glucopyranosideHMDB
a-D-Galactopyranosyl-(1->6)-[a-D-galactopyranosyl-(1->6)-a-D-glucopyranosyl-(1->2)]-b-D-fructofuranosideHMDB
Chemical FormulaC24H42O21
Average Mass666.5777 Da
Monoisotopic Mass666.22186 Da
IUPAC Name2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number302-72-7
SMILES
OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2
InChI KeyVGKIRQHUZIZMIP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sesamum indicumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • C-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-3ALOGPS
logP-8.1ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)11.63ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area347.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity133.6 m³·mol⁻¹ChemAxon
Polarizability61.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038871  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018316  
KNApSAcK IDC00001148  
Chemspider ID2568433  
KEGG Compound IDC08248  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3320869  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available