NP-MRD: Showing NP-Card for Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] (NP0048004)

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Record Information

Version

2.0

Created at

2022-03-17 20:49:30 UTC

Updated at

2022-03-17 20:49:30 UTC

NP-MRD ID

NP0048004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]

Description

Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 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. Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] has been detected, but not quantified in, a few different foods, such as coffee and coffee products, herbs and spices, and pulses. Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] is found in Senna tora. This could make rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307552D          

 53 58  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    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
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 13  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46  2  1  0  0  0  0
 46 12  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 49 32  1  0  0  0  0
 50 17  1  0  0  0  0
 50 31  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 18  1  0  0  0  0
 52 32  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END


  Mrv0541 05061307552D          

 53 58  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    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
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 13  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46  2  1  0  0  0  0
 46 12  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 49 32  1  0  0  0  0
 50 17  1  0  0  0  0
 50 31  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 18  1  0  0  0  0
 52 32  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3

> <INCHI_KEY>
HLSFLOGWAMZXNK-UHFFFAOYSA-N

> <FORMULA>
C33H42O20

> <MOLECULAR_WEIGHT>
758.6746

> <EXACT_MASS>
758.226943784

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.88523677339697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.0635112676666667

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.773918711833263

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990034233914651

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859988633826

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
170.9534000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.005   8.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   46                                                            
CONECT    3   10   13                                                       
CONECT    4   11   12                                                       
CONECT    5   11   14                                                       
CONECT    6   12   15                                                       
CONECT    7   16   34                                                       
CONECT    8   17   35                                                       
CONECT    9   18   47                                                       
CONECT   10    1    3   48                                                  
CONECT   11    4    5   19                                                  
CONECT   12    4    6   46                                                  
CONECT   13    3   20   36                                                  
CONECT   14    5   20   48                                                  
CONECT   15    6   19   49                                                  
CONECT   16    7   21   51                                                  
CONECT   17    8   23   50                                                  
CONECT   18    9   22   52                                                  
CONECT   19   11   15   24                                                  
CONECT   20   13   14   24                                                  
CONECT   21   16   25   37                                                  
CONECT   22   18   26   38                                                  
CONECT   23   17   30   39                                                  
CONECT   24   19   20   40                                                  
CONECT   25   21   28   41                                                  
CONECT   26   22   27   42                                                  
CONECT   27   26   32   43                                                  
CONECT   28   25   33   44                                                  
CONECT   29   30   31   45                                                  
CONECT   30   23   29   53                                                  
CONECT   31   29   47   50                                                  
CONECT   32   27   49   52                                                  
CONECT   33   28   51   53                                                  
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46    2   12                                                       
CONECT   47    9   31                                                       
CONECT   48   10   14                                                       
CONECT   49   15   32                                                       
CONECT   50   17   31                                                       
CONECT   51   16   33                                                       
CONECT   52   18   32                                                       
CONECT   53   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₂₀

Average Mass

758.6746 Da

Monoisotopic Mass

758.22694 Da

IUPAC Name

6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

475207-59-1

SMILES

COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1

InChI Identifier

InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3

InChI Key

HLSFLOGWAMZXNK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Senna tora	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Naphthopyranone glycoside
Phenolic glycoside
Naphthopyranone
Naphthopyran
Chromone
Glycosyl compound
1-naphthol
O-glycosyl compound
Benzopyran
Naphthalene
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.97	ALOGPS
logP	-3.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	170.95 m³·mol⁻¹	ChemAxon
Polarizability	73.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0034569

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013082

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85229275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] (NP0048004)

MOL for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D MOL for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D SDF for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D-SDF for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

PDB for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D PDB for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

SMILES for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

INCHI for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

Structure for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D Structure for NP0048004 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])