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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:44 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034569

Secondary Accession Numbers

HMDB34569

Metabolite 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] has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside].

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 11  4  2  0  0  0  0
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 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END

HMDB0034569
     RDKit          3D
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
 95100  0  0  0  0  0  0  0  0999 V2000
    6.4392    2.1929   -4.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    2.1549   -3.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    1.6161   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3224   -1.1884   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.3043   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009   -0.3766   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
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 42 89  1  0
 46 90  1  0
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 48 92  1  0
 48 93  1  0
 51 94  1  0
 53 95  1  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
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    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
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    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
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
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 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
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 50 31  1  0  0  0  0
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 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>
HMDB0034569

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0034569
     RDKit          3D
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
 95100  0  0  0  0  0  0  0  0999 V2000
    6.4392    2.1929   -4.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    2.1549   -3.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    1.6161   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.5822   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    1.0623   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    1.0469    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.4840    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    0.4389    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.3154    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.7731    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.4674    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -1.4174    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.1018   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -3.0690   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -4.0451    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -4.9508   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7982   -2.0709   -2.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -1.1884   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.3043   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4949   -1.0567   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494   -0.2249   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7711   -1.0386    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2073   -0.9213   -3.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3800    4.6994    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.4942    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    3.9113   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.1849    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -1.9594    4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910   -2.0513    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -3.0870    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838   -1.4973    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    0.0856   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    1.1069   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53  3  1  0
 38  7  1  0
 52 40  1  0
 32 12  1  0
 50 43  1  0
 30 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 39 88  1  0
 42 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
 51 94  1  0
 53 95  1  0
M  END

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

COMPND    HMDB0034569
HETATM    1  C1  UNL     1       6.439   2.193  -4.819  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.404   2.155  -3.858  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.637   1.616  -2.602  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.612   1.582  -1.655  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.777   1.062  -0.392  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.770   1.047   0.491  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.441   1.484   0.420  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.630   0.439   0.678  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.960   0.315   1.845  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.124  -0.773   1.765  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.026  -0.467   0.744  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.037  -1.417   0.615  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.747  -2.102  -0.567  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.695  -3.069  -0.852  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.918  -4.045   0.266  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.899  -4.951  -0.178  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.955  -2.371  -1.284  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.798  -2.071  -2.659  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.322  -1.188  -0.470  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.644  -1.304  -0.066  1.00  0.00           O  
HETATM   21  C13 UNL     1      -6.501  -0.377  -0.570  1.00  0.00           C  
HETATM   22  O9  UNL     1      -7.495  -1.057  -1.271  1.00  0.00           O  
HETATM   23  C14 UNL     1      -8.449  -0.225  -1.819  1.00  0.00           C  
HETATM   24  C15 UNL     1      -8.208   0.035  -3.298  1.00  0.00           C  
HETATM   25  O10 UNL     1      -9.211   0.880  -3.769  1.00  0.00           O  
HETATM   26  C16 UNL     1      -8.674   1.053  -1.093  1.00  0.00           C  
HETATM   27  O11 UNL     1     -10.020   1.443  -1.279  1.00  0.00           O  
HETATM   28  C17 UNL     1      -8.503   0.791   0.387  1.00  0.00           C  
HETATM   29  O12 UNL     1      -9.303  -0.268   0.795  1.00  0.00           O  
HETATM   30  C18 UNL     1      -7.068   0.403   0.615  1.00  0.00           C  
HETATM   31  O13 UNL     1      -6.974  -0.311   1.798  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.388  -0.816   0.641  1.00  0.00           C  
HETATM   33  O14 UNL     1      -3.225   0.591   0.691  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.402   1.556   2.457  1.00  0.00           C  
HETATM   35  O15 UNL     1      -0.960   1.474   2.550  1.00  0.00           O  
HETATM   36  C21 UNL     1       0.800   2.793   1.668  1.00  0.00           C  
HETATM   37  O16 UNL     1       0.666   3.892   2.509  1.00  0.00           O  
HETATM   38  C22 UNL     1       2.297   2.675   1.345  1.00  0.00           C  
HETATM   39  O17 UNL     1       2.661   3.836   0.704  1.00  0.00           O  
HETATM   40  C23 UNL     1       6.021   0.536  -0.013  1.00  0.00           C  
HETATM   41  C24 UNL     1       6.253   0.003   1.243  1.00  0.00           C  
HETATM   42  O18 UNL     1       5.315  -0.066   2.214  1.00  0.00           O  
HETATM   43  C25 UNL     1       7.528  -0.506   1.562  1.00  0.00           C  
HETATM   44  C26 UNL     1       7.771  -1.039   2.807  1.00  0.00           C  
HETATM   45  O19 UNL     1       6.864  -1.078   3.671  1.00  0.00           O  
HETATM   46  C27 UNL     1       9.040  -1.542   3.117  1.00  0.00           C  
HETATM   47  C28 UNL     1      10.018  -1.486   2.146  1.00  0.00           C  
HETATM   48  C29 UNL     1      11.362  -2.030   2.501  1.00  0.00           C  
HETATM   49  O20 UNL     1       9.743  -0.975   0.985  1.00  0.00           O  
HETATM   50  C30 UNL     1       8.550  -0.486   0.652  1.00  0.00           C  
HETATM   51  C31 UNL     1       8.295   0.049  -0.589  1.00  0.00           C  
HETATM   52  C32 UNL     1       7.046   0.560  -0.935  1.00  0.00           C  
HETATM   53  C33 UNL     1       6.840   1.095  -2.202  1.00  0.00           C  
HETATM   54  H1  UNL     1       7.243   2.894  -4.447  1.00  0.00           H  
HETATM   55  H2  UNL     1       6.070   2.528  -5.806  1.00  0.00           H  
HETATM   56  H3  UNL     1       6.907   1.188  -4.852  1.00  0.00           H  
HETATM   57  H4  UNL     1       3.670   2.000  -1.993  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.289   1.903  -0.623  1.00  0.00           H  
HETATM   59  H6  UNL     1       1.701  -0.114   2.589  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.698  -0.830   2.703  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.405  -1.725   1.628  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.836  -2.173   1.434  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.316  -3.647  -1.719  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.004  -4.647   0.435  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.327  -3.576   1.184  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.303  -5.349   0.641  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.766  -3.155  -1.266  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.971  -2.423  -3.027  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.335  -0.309  -1.166  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.050   0.375  -1.242  1.00  0.00           H  
HETATM   71  H18 UNL     1      -9.419  -0.805  -1.785  1.00  0.00           H  
HETATM   72  H19 UNL     1      -7.256   0.593  -3.362  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.207  -0.921  -3.841  1.00  0.00           H  
HETATM   74  H21 UNL     1      -8.930   1.358  -4.598  1.00  0.00           H  
HETATM   75  H22 UNL     1      -8.000   1.857  -1.416  1.00  0.00           H  
HETATM   76  H23 UNL     1     -10.212   2.274  -0.785  1.00  0.00           H  
HETATM   77  H24 UNL     1      -8.734   1.698   0.972  1.00  0.00           H  
HETATM   78  H25 UNL     1      -9.181  -0.331   1.796  1.00  0.00           H  
HETATM   79  H26 UNL     1      -6.500   1.360   0.764  1.00  0.00           H  
HETATM   80  H27 UNL     1      -6.084  -0.356   2.185  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.860  -1.058   1.634  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.747   0.948  -0.075  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.829   1.704   3.478  1.00  0.00           H  
HETATM   84  H31 UNL     1      -1.362   2.353   2.804  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.191   2.962   0.777  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.380   4.699   2.016  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.824   2.494   2.297  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.157   3.911  -0.127  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.404   0.185   2.252  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.235  -1.959   4.086  1.00  0.00           H  
HETATM   91  H38 UNL     1      11.491  -2.051   3.582  1.00  0.00           H  
HETATM   92  H39 UNL     1      11.410  -3.087   2.133  1.00  0.00           H  
HETATM   93  H40 UNL     1      12.184  -1.497   1.981  1.00  0.00           H  
HETATM   94  H41 UNL     1       9.063   0.086  -1.332  1.00  0.00           H  
HETATM   95  H42 UNL     1       7.650   1.107  -2.914  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   57
CONECT    5    6   40   40
CONECT    6    7
CONECT    7    8   38   58
CONECT    8    9
CONECT    9   10   34   59
CONECT   10   11   60   61
CONECT   11   12
CONECT   12   13   32   62
CONECT   13   14
CONECT   14   15   17   63
CONECT   15   16   64   65
CONECT   16   66
CONECT   17   18   19   67
CONECT   18   68
CONECT   19   20   32   69
CONECT   20   21
CONECT   21   22   30   70
CONECT   22   23
CONECT   23   24   26   71
CONECT   24   25   72   73
CONECT   25   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   80
CONECT   32   33   81
CONECT   33   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   38   85
CONECT   37   86
CONECT   38   39   87
CONECT   39   88
CONECT   40   41   52
CONECT   41   42   43   43
CONECT   42   89
CONECT   43   44   50
CONECT   44   45   45   46
CONECT   46   47   47   90
CONECT   47   48   49
CONECT   48   91   92   93
CONECT   49   50
CONECT   50   51   51
CONECT   51   52   94
CONECT   52   53   53
CONECT   53   95
END

HMDB0034569
     RDKit          3D
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
 95100  0  0  0  0  0  0  0  0999 V2000
    6.4392    2.1929   -4.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    2.1549   -3.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    1.6161   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.5822   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    1.0623   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    1.0469    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.4840    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    0.4389    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.3154    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.7731    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.4674    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -1.4174    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.1018   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -3.0690   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -4.0451    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -4.9508   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -2.3714   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -2.0709   -2.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -1.1884   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.3043   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009   -0.3766   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -1.0567   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494   -0.2249   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    0.0354   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2113    0.8799   -3.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6735    1.0530   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0204    1.4433   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030    0.7914    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034   -0.2680    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.4030    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -0.3114    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.8164    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.5908    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    1.5560    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.4741    2.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.7929    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    3.8919    2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.6748    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    3.8362    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    0.5362   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.0031    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.0664    2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -0.5058    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -1.0386    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -1.0775    3.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -1.5425    3.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179   -1.4861    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616   -2.0299    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.9747    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495   -0.4856    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.0493   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.5604   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    1.0946   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.8935   -4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    2.5277   -5.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    1.1880   -4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.9995   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    1.9030   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1136    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -0.8305    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -1.7248    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.1727    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -3.6466   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -4.6469    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -3.5763    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -5.3493    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -3.1552   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -2.4234   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.3093   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498    0.3750   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186   -0.8050   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.5935   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2073   -0.9213   -3.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9295    1.3577   -4.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.8569   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2123    2.2739   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7340    1.6985    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.3309    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    1.3595    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837   -0.3561    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.0580    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.9483   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.7036    3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    2.3532    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.9618    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    4.6994    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.4942    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    3.9113   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.1849    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355   -1.9594    4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910   -2.0513    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -3.0870    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838   -1.4973    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    0.0856   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    1.1069   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
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 20 21  1  0
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 19 32  1  0
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  9 34  1  0
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  5 40  2  0
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  1 55  1  0
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 53 95  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₂₀

Average Molecular Weight

758.6746

Monoisotopic Molecular Weight

758.226943784

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

Not Available

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

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034569)
Cytoplasm (HMDB: HMDB0034569)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034569)

Source

Exogenous

Food

Food (HMDB: HMDB0034569)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034569)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.96 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	260.371	30932474
DeepCCS	[M-H]-	258.546	30932474
DeepCCS	[M-2H]-	291.788	30932474
DeepCCS	[M+Na]+	266.05	30932474
AllCCS	[M+H]+	253.5	32859911
AllCCS	[M+H-H2O]+	253.3	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	250.5	32859911
AllCCS	[M+Na-2H]-	254.4	32859911
AllCCS	[M+HCOO]-	258.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]	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	5360.5	Standard polar	33892256
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]	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	5653.8	Standard non polar	33892256
Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]	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	6860.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-00fu-0190270700-04589a9f5825ab8105c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-00di-0190130000-f218f654039f8e9cb336	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00di-0391010000-94fedf4030b333c408d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-05fr-0392331800-0a47fa6de7eb6c03ea83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-00di-1391020200-933a1b4abfb8b186c747	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-00di-2390000000-c7ff8dcd90bb7a349b14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0030110900-397d866f4b59c0d3bc8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-00di-2981553200-73393070a008a6d05991	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-05fr-3392110000-b1bce41b560b9c9bd129	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-00dj-0290070000-563cdfc02843e0e68dce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-00di-0190010000-425c761f313f8218c89b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-006t-3964221000-93bbea8153c1f113eaaf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

172817

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] (HMDB0034569)

MOL for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D MOL for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D SDF for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D-SDF for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

PDB for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D PDB for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

SMILES for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

INCHI for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

Structure for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

3D Structure for HMDB0034569 (Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra