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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:05 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035323

Secondary Accession Numbers

HMDB35323

Metabolite Identification

Common Name

Fagopyritol B3

Description

Fagopyritol B3 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. Fagopyritol B3 has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make fagopyritol B3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fagopyritol B3.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217112D          

 45 48  0  0  1  0            999 V2000
    1.1018   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3393   -3.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7518   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7518   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5482    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5482   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3557    4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2137   -0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4993   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6427   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6426    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2136    1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  1  0  0  0
 16 23  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 12  1  1  0  0  0
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 27 34  1  0  0  0  0
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 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

HMDB0035323
     RDKit          3D
Fagopyritol B3
 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.1198    0.8915    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8472    1.2759    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4228    0.8632   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2461   -0.4867    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -1.0469   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0288   -0.6976   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.7890   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.4412    0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1707   -0.8573   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.0808   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1852   -0.7286    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.7508   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.5043    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3218   -1.5395    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.6443    0.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4946   -1.0669    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.1432   -0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5166    0.1766   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6122    1.2009    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8921   -0.5069   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    1.7553   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    3.4446   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 44 86  1  1
 45 87  1  0
M  END


  Mrv0541 02241217112D          

 45 48  0  0  1  0            999 V2000
    1.1018   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5482    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5482   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    3.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3557    4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9268    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4992   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2138   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6427   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6426    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2136    1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 23  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 21  1  0  0  0  0
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 21 22  1  6  0  0  0
  9 12  1  1  0  0  0
 24 23  1  6  0  0  0
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 27 34  1  0  0  0  0
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 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
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 35 34  1  6  0  0  0
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 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0035323

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1

> <INCHI_KEY>
XCUQINBMYSWRHJ-DLRKVQIZSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
60.75419785253482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-9.094516589000001

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18881687002387

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755603950789244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6526261420315977

> <JCHEM_POLAR_SURFACE_AREA>
358.83000000000004

> <JCHEM_REFRACTIVITY>
133.01490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035323
     RDKit          3D
Fagopyritol B3
 87 90  0  0  0  0  0  0  0  0999 V2000
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   -0.1852   -0.7286    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6058    2.6966   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    0.9561   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 86  1  1
 45 87  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.057  -7.197   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.827  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.367  -5.863   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.137  -7.197   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.137  -4.529   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.677  -4.529   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.367  -3.196   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.137  -1.862   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.827  -3.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.057  -4.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.517  -4.529   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.057  -1.862   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.287  -0.528   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.057   0.805   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.287   2.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.057   3.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.253   2.139   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.023   3.473   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.023   0.805   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.563   0.805   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.253  -0.528   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.023  -1.862   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.597   3.473   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.930   4.243   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.264   3.473   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.598   4.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.931   3.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.598   5.783   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.931   6.553   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.264   6.553   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.264   8.093   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.930   5.783   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.597   6.553   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.931   1.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.265   1.163   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.265  -0.377   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.599  -1.147   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.599  -2.687   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.265  -3.457   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.933  -0.377   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.266  -1.147   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.932   1.163   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.266   1.933   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.599   1.933   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.599   3.473   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12   13    9                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   23                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   34                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0035323
HETATM    1  O1  UNL     1      -9.120   0.892   1.595  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.847   1.276   0.282  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.423   0.863  -0.078  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.246  -0.487   0.022  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.330  -1.047  -0.840  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.029  -0.698  -0.489  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.293  -1.789  -0.104  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.873  -1.441   0.283  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.171  -0.857  -0.753  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.107  -0.081  -0.345  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.185  -0.729   0.425  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.092  -0.751  -0.096  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.056  -1.504   0.833  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.322  -1.540   0.346  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.224  -0.644   0.810  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.495  -1.067   0.351  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.090  -0.143  -0.473  1.00  0.00           C  
HETATM   18  C11 UNL     1       7.517   0.177  -0.043  1.00  0.00           C  
HETATM   19  O8  UNL     1       8.019  -0.886   0.743  1.00  0.00           O  
HETATM   20  C12 UNL     1       8.408   0.427  -1.248  1.00  0.00           C  
HETATM   21  O9  UNL     1       9.496   1.221  -0.819  1.00  0.00           O  
HETATM   22  C13 UNL     1       7.611   1.275  -2.212  1.00  0.00           C  
HETATM   23  O10 UNL     1       7.039   2.315  -1.511  1.00  0.00           O  
HETATM   24  C14 UNL     1       6.544   0.367  -2.810  1.00  0.00           C  
HETATM   25  O11 UNL     1       7.037  -0.091  -4.023  1.00  0.00           O  
HETATM   26  C15 UNL     1       6.223  -0.789  -1.858  1.00  0.00           C  
HETATM   27  O12 UNL     1       5.013  -1.328  -2.283  1.00  0.00           O  
HETATM   28  C16 UNL     1       4.235  -0.481   2.314  1.00  0.00           C  
HETATM   29  O13 UNL     1       4.405  -1.697   2.955  1.00  0.00           O  
HETATM   30  C17 UNL     1       2.829   0.014   2.682  1.00  0.00           C  
HETATM   31  O14 UNL     1       2.612   1.201   2.033  1.00  0.00           O  
HETATM   32  C18 UNL     1       1.903  -1.098   2.256  1.00  0.00           C  
HETATM   33  O15 UNL     1       0.600  -0.836   2.583  1.00  0.00           O  
HETATM   34  C19 UNL     1      -1.559   1.159   0.415  1.00  0.00           C  
HETATM   35  O16 UNL     1      -0.435   1.660   1.070  1.00  0.00           O  
HETATM   36  C20 UNL     1      -2.574   0.779   1.439  1.00  0.00           C  
HETATM   37  O17 UNL     1      -3.762   1.479   1.138  1.00  0.00           O  
HETATM   38  C21 UNL     1      -2.821  -0.689   1.570  1.00  0.00           C  
HETATM   39  O18 UNL     1      -4.090  -0.833   2.181  1.00  0.00           O  
HETATM   40  C22 UNL     1      -6.613  -0.777  -2.294  1.00  0.00           C  
HETATM   41  O19 UNL     1      -5.385  -0.798  -2.967  1.00  0.00           O  
HETATM   42  C23 UNL     1      -7.248   0.551  -2.544  1.00  0.00           C  
HETATM   43  O20 UNL     1      -8.611   0.350  -2.728  1.00  0.00           O  
HETATM   44  C24 UNL     1      -6.984   1.470  -1.376  1.00  0.00           C  
HETATM   45  O21 UNL     1      -7.779   2.613  -1.583  1.00  0.00           O  
HETATM   46  H1  UNL     1      -8.273   0.718   2.066  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.967   2.376   0.245  1.00  0.00           H  
HETATM   48  H3  UNL     1      -9.572   0.855  -0.432  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.781   1.337   0.723  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.408  -2.154  -0.703  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.770  -2.227   0.815  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.230  -2.588  -0.873  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.369  -2.437   0.471  1.00  0.00           H  
HETATM   54  H9  UNL     1      -0.600   0.297  -1.258  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.053  -1.200  -1.086  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.470   0.283  -0.193  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.674  -2.572   0.771  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.019   0.359   0.374  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.490   0.774  -0.645  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.570   1.089   0.581  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.333  -1.617   0.802  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.804  -0.489  -1.690  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.762   0.846   0.078  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.245   1.726  -3.009  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.606   2.697  -0.810  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.636   0.956  -2.941  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.998  -0.327  -3.971  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.033  -1.529  -1.886  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.005  -1.291  -3.280  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.919   0.303   2.622  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.244  -2.148   2.697  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.713   0.165   3.758  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.398   1.727   1.818  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.214  -1.991   2.880  1.00  0.00           H  
HETATM   75  H30 UNL     1       0.540  -0.690   3.559  1.00  0.00           H  
HETATM   76  H31 UNL     1      -1.897   1.956  -0.276  1.00  0.00           H  
HETATM   77  H32 UNL     1       0.020   2.354   0.498  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.291   1.151   2.466  1.00  0.00           H  
HETATM   79  H34 UNL     1      -3.840   2.311   1.655  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.115  -1.165   2.312  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.144  -0.319   3.026  1.00  0.00           H  
HETATM   82  H37 UNL     1      -7.202  -1.625  -2.741  1.00  0.00           H  
HETATM   83  H38 UNL     1      -4.622  -0.611  -2.376  1.00  0.00           H  
HETATM   84  H39 UNL     1      -6.845   0.997  -3.464  1.00  0.00           H  
HETATM   85  H40 UNL     1      -8.892  -0.507  -2.302  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.928   1.755  -1.328  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.286   3.445  -1.416  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   51   52
CONECT    8    9   38   53
CONECT    9   10
CONECT   10   11   34   54
CONECT   11   12
CONECT   12   13   55   56
CONECT   13   14   32   57
CONECT   14   15
CONECT   15   16   28   58
CONECT   16   17
CONECT   17   18   26   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0035323
     RDKit          3D
Fagopyritol B3
 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.1198    0.8915    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8472    1.2759    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4228    0.8632   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2461   -0.4867    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -1.0469   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0288   -0.6976   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.7890   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.4412    0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1707   -0.8573   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.0808   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1852   -0.7286    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.7508   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.5043    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3218   -1.5395    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.6443    0.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4946   -1.0669    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.1432   -0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5166    0.1766   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0188   -0.8863    0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    0.4272   -1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4960    1.2208   -0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115    1.2746   -2.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0395    2.3148   -1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    0.3672   -2.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0371   -0.0909   -4.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -0.7894   -1.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0133   -1.3282   -2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.4806    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4048   -1.6974    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0137    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6122    1.2009    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.0978    2.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6004   -0.8362    2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.1586    0.4148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4346    1.6603    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.7787    1.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7618    1.4792    1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.6893    1.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0904   -0.8331    2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129   -0.7766   -2.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3848   -0.7977   -2.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476    0.5514   -2.5440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6109    0.3499   -2.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    1.4700   -1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7791    2.6129   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2733    0.7183    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    2.3765    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5716    0.8551   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    1.3368    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -2.1538   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -2.2267    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.5875   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -2.4367    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.2974   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.2002   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.2830   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.5722    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.3591    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    0.7741   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    1.0894    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327   -1.6170    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042   -0.4887   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    0.8459    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445    1.7261   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    2.6966   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    0.9561   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980   -0.3266   -3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -1.5294   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.2911   -3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.3029    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.1479    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.1646    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.7268    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.9905    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.6904    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    1.9562   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    2.3542    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    1.1513    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.3112    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -1.1654    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.3190    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015   -1.6246   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.6107   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450    0.9973   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921   -0.5069   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    1.7553   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864    3.4446   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10 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  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  8  1  0
 32 13  1  0
 26 17  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  5 50  1  6
  7 51  1  0
  7 52  1  0
  8 53  1  1
 10 54  1  6
 12 55  1  0
 12 56  1  0
 13 57  1  1
 15 58  1  6
 17 59  1  6
 18 60  1  1
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  1
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  1
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  6
 41 83  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  1
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

Traditional Name

CAS Registry Number

208708-11-6

SMILES

OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1

InChI Key

XCUQINBMYSWRHJ-DLRKVQIZSA-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
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035323)
Cytoplasm (HMDB: HMDB0035323)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035323)

Source

Exogenous

Exogenous (HMDB: HMDB0035323)

Food

Food (HMDB: HMDB0035323)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0035323)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035323)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	204 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-9.1	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	358.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.01 m³·mol⁻¹	ChemAxon
Polarizability	60.75 Å³	ChemAxon
Number of Rings	4	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]+	230.349	30932474
DeepCCS	[M-H]-	228.625	30932474
DeepCCS	[M-2H]-	262.658	30932474
DeepCCS	[M+Na]+	236.555	30932474
AllCCS	[M+H]+	239.2	32859911
AllCCS	[M+H-H2O]+	238.7	32859911
AllCCS	[M+NH4]+	239.6	32859911
AllCCS	[M+Na]+	239.8	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	222.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.73 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3234 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	567.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	856.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	17.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	221.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	340.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1001.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	732.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	85.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1118.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	914.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	747.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	663.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fagopyritol B3	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4172.0	Standard polar	33892256
Fagopyritol B3	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	5145.7	Standard non polar	33892256
Fagopyritol B3	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	5944.3	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 - Fagopyritol B3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-0333319000-cab321680a933b44f125	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyritol B3 GC-MS (TMS_2_9) - 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 - Fagopyritol B3 10V, Positive-QTOF	splash10-001j-0902106000-08ed22e40995aa5784ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 20V, Positive-QTOF	splash10-001i-0902000000-6558a5ca1f52dc0b3c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 40V, Positive-QTOF	splash10-01q9-1900000000-eb958e16437cfa18aefe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 10V, Negative-QTOF	splash10-00or-2923216000-e24dca91187bb7cbd8bd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 20V, Negative-QTOF	splash10-004i-1902001000-474f91d3e332a8813fa0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 40V, Negative-QTOF	splash10-004i-4911000000-891e6a1f678d1c1669d2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 10V, Negative-QTOF	splash10-014j-0100019000-cb2010f0bb5c1dc34fcc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 20V, Negative-QTOF	splash10-0a4j-9301087000-e69aeb95d266e4db5a3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 40V, Negative-QTOF	splash10-0006-9101021000-e99912c48dc4a9ae9f4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 10V, Positive-QTOF	splash10-014i-0101019000-715e59162e4ac95e2db9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 20V, Positive-QTOF	splash10-001i-0901002000-a225dd20121c461ddfbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyritol B3 40V, Positive-QTOF	splash10-01yn-8925240000-22e46bb5138ccb6ca963	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB013993

KNApSAcK ID

Not Available

Chemspider ID

30777084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849141

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 Fagopyritol B3 (HMDB0035323)

MOL for HMDB0035323 (Fagopyritol B3)

3D MOL for HMDB0035323 (Fagopyritol B3)

3D SDF for HMDB0035323 (Fagopyritol B3)

3D-SDF for HMDB0035323 (Fagopyritol B3)

PDB for HMDB0035323 (Fagopyritol B3)

3D PDB for HMDB0035323 (Fagopyritol B3)

SMILES for HMDB0035323 (Fagopyritol B3)

INCHI for HMDB0035323 (Fagopyritol B3)

Structure for HMDB0035323 (Fagopyritol B3)

3D Structure for HMDB0035323 (Fagopyritol B3)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra