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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:17:42 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036241

Secondary Accession Numbers

HMDB36241

Metabolite Identification

Common Name

6''-O-alpha-D-Galactopyranosylciceritol

Description

6''-O-alpha-D-Galactopyranosylciceritol 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. 6''-O-alpha-D-Galactopyranosylciceritol has been detected, but not quantified in, pulses. This could make 6''-O-alpha-D-galactopyranosylciceritol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-O-alpha-D-Galactopyranosylciceritol.

Structure

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


  Mrv0541 02241218532D          

 46 49  0  0  1  0            999 V2000
    1.5143   -4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

HMDB0036241
     RDKit          3D
6''-O-alpha-D-Galactopyranosylciceritol
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3958   -3.6699    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941   -2.5977    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218532D          

 46 49  0  0  1  0            999 V2000
    1.5143   -4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -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
    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
    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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 14 13  1  6  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 24  1  0  0  0  0
 16 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 10 13  1  1  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
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 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0036241

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1

> <INCHI_KEY>
UMROTOJYTIKHPJ-NKPCKLMGSA-N

> <FORMULA>
C25H44O21

> <MOLECULAR_WEIGHT>
680.6043

> <EXACT_MASS>
680.23750847

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
63.118695189618315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-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-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-8.451390085333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.188105432832021

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755142680536824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65263803086229

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
137.76610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-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-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036241
     RDKit          3D
6''-O-alpha-D-Galactopyranosylciceritol
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3958   -3.6699    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941   -2.5977    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -1.5465    0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1063   -1.2553    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5101   -2.3633   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -0.0293   -0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4862    0.3657    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.2830   -1.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6096   -0.6007   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.3281    0.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3970   -0.6019    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.2278   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.0980   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060    1.3444   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    1.3669   -1.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9981    0.6592   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.7595   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9227    1.0478    1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7825    1.5564    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497    1.3281    3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4501   -0.8396    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5365   -1.5116   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.3577   -2.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9103    0.5650   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9662    1.3866    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.1101   -0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0280    2.7168   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.6271   -1.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8734    2.5325   -1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    1.1336   -0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2196    1.8297    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177    0.7815    0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8436    0.4858   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -0.3298    1.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5575   -0.5164    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3123   -1.6683   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8453    1.1667    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4363    0.1415   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8663    0.8038    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6787    3.2396    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1705   -0.1747    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
 45 89  1  1
 46 90  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  C   UNK     0       2.827  -8.530   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.057  -7.197   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.827  -5.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.367  -5.863   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.137  -7.197   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.137  -4.529   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.677  -4.529   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.367  -3.196   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.137  -1.862   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.827  -3.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.057  -4.529   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.517  -4.529   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.057  -1.862   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.287  -0.528   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.057   0.805   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.287   2.139   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.057   3.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.253   2.139   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.023   3.473   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.023   0.805   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.563   0.805   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.253  -0.528   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.023  -1.862   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.597   3.473   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.930   4.243   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.264   3.473   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.598   4.243   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.931   3.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.598   5.783   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.931   6.553   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.264   6.553   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.264   8.093   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.930   5.783   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.597   6.553   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.931   1.933   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.265   1.163   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.265  -0.377   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.599  -1.147   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.599  -2.687   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.265  -3.457   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.933  -0.377   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.266  -1.147   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.932   1.163   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.266   1.933   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.599   1.933   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.599   3.473   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
CONECT   13   14   10                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   24                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   35                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33                                                            
CONECT   35   28   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0036241
HETATM    1  C1  UNL     1       8.396  -3.670   0.992  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.694  -2.598   1.533  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.561  -1.546   0.625  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.106  -1.255   0.469  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.510  -2.363  -0.140  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.797  -0.029  -0.328  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.486   0.366   0.025  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.614   0.283  -1.029  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.610  -0.601  -0.739  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.888  -0.328   0.393  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.397  -0.602   0.152  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.012   0.228  -0.881  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.327   0.098  -1.225  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.906   1.344  -1.076  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.269   1.367  -1.205  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.998   0.659  -0.084  1.00  0.00           C  
HETATM   17  O7  UNL     1      -5.379   0.759  -0.342  1.00  0.00           O  
HETATM   18  C11 UNL     1      -6.125   0.131   0.646  1.00  0.00           C  
HETATM   19  O8  UNL     1      -6.923   1.048   1.288  1.00  0.00           O  
HETATM   20  C12 UNL     1      -8.220   0.652   1.501  1.00  0.00           C  
HETATM   21  C13 UNL     1      -8.783   1.556   2.604  1.00  0.00           C  
HETATM   22  O9  UNL     1      -7.950   1.328   3.720  1.00  0.00           O  
HETATM   23  C14 UNL     1      -8.268  -0.751   2.035  1.00  0.00           C  
HETATM   24  O10 UNL     1      -7.450  -0.840   3.145  1.00  0.00           O  
HETATM   25  C15 UNL     1      -7.821  -1.685   0.930  1.00  0.00           C  
HETATM   26  O11 UNL     1      -7.184  -2.796   1.471  1.00  0.00           O  
HETATM   27  C16 UNL     1      -6.889  -0.991  -0.011  1.00  0.00           C  
HETATM   28  O12 UNL     1      -7.528  -0.545  -1.165  1.00  0.00           O  
HETATM   29  C17 UNL     1      -3.687   0.891  -2.556  1.00  0.00           C  
HETATM   30  O13 UNL     1      -5.051   0.692  -2.683  1.00  0.00           O  
HETATM   31  C18 UNL     1      -2.989  -0.385  -2.961  1.00  0.00           C  
HETATM   32  O14 UNL     1      -3.536  -1.512  -2.358  1.00  0.00           O  
HETATM   33  C19 UNL     1      -1.518  -0.358  -2.645  1.00  0.00           C  
HETATM   34  O15 UNL     1      -0.910   0.565  -3.483  1.00  0.00           O  
HETATM   35  C20 UNL     1       2.098   1.059   0.940  1.00  0.00           C  
HETATM   36  O16 UNL     1       0.966   1.387   1.721  1.00  0.00           O  
HETATM   37  C21 UNL     1       2.235   2.110  -0.108  1.00  0.00           C  
HETATM   38  O17 UNL     1       1.028   2.717  -0.451  1.00  0.00           O  
HETATM   39  C22 UNL     1       2.963   1.627  -1.342  1.00  0.00           C  
HETATM   40  O18 UNL     1       3.873   2.532  -1.834  1.00  0.00           O  
HETATM   41  C23 UNL     1       6.691   1.134  -0.052  1.00  0.00           C  
HETATM   42  O19 UNL     1       6.220   1.830   1.067  1.00  0.00           O  
HETATM   43  C24 UNL     1       8.118   0.781   0.196  1.00  0.00           C  
HETATM   44  O20 UNL     1       8.844   0.486  -0.936  1.00  0.00           O  
HETATM   45  C25 UNL     1       8.225  -0.330   1.236  1.00  0.00           C  
HETATM   46  O21 UNL     1       9.558  -0.516   1.511  1.00  0.00           O  
HETATM   47  H1  UNL     1       9.421  -3.388   0.681  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.897  -4.132   0.131  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.497  -4.422   1.799  1.00  0.00           H  
HETATM   50  H4  UNL     1       8.036  -1.780  -0.328  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.618  -1.152   1.468  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.537  -2.417   0.033  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.782  -0.315  -1.409  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.142  -0.079  -1.930  1.00  0.00           H  
HETATM   55  H9  UNL     1       2.199  -1.042   1.187  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.192  -0.339   1.053  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.312  -1.668  -0.050  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.799  -0.674  -0.565  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.578   2.447  -1.130  1.00  0.00           H  
HETATM   60  H14 UNL     1      -3.845   1.167   0.890  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.730  -0.396   0.024  1.00  0.00           H  
HETATM   62  H16 UNL     1      -5.402  -0.291   1.388  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.892   0.802   0.632  1.00  0.00           H  
HETATM   64  H18 UNL     1      -8.757   2.618   2.289  1.00  0.00           H  
HETATM   65  H19 UNL     1      -9.792   1.199   2.869  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.360   2.104   3.856  1.00  0.00           H  
HETATM   67  H21 UNL     1      -9.332  -0.952   2.314  1.00  0.00           H  
HETATM   68  H22 UNL     1      -7.397  -1.764   3.497  1.00  0.00           H  
HETATM   69  H23 UNL     1      -8.723  -2.016   0.379  1.00  0.00           H  
HETATM   70  H24 UNL     1      -7.397  -3.568   0.861  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.129  -1.735  -0.354  1.00  0.00           H  
HETATM   72  H26 UNL     1      -7.406   0.436  -1.216  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.373   1.673  -3.303  1.00  0.00           H  
HETATM   74  H28 UNL     1      -5.518   1.566  -2.658  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.148  -0.505  -4.057  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.858  -2.125  -1.986  1.00  0.00           H  
HETATM   77  H31 UNL     1      -1.140  -1.394  -2.812  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.436   0.141  -4.242  1.00  0.00           H  
HETATM   79  H33 UNL     1       2.955   1.106   1.630  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.866   0.804   2.496  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.874   2.937   0.318  1.00  0.00           H  
HETATM   82  H36 UNL     1       0.679   3.240   0.310  1.00  0.00           H  
HETATM   83  H37 UNL     1       2.195   1.433  -2.119  1.00  0.00           H  
HETATM   84  H38 UNL     1       3.930   2.403  -2.827  1.00  0.00           H  
HETATM   85  H39 UNL     1       6.650   1.824  -0.925  1.00  0.00           H  
HETATM   86  H40 UNL     1       6.824   2.564   1.331  1.00  0.00           H  
HETATM   87  H41 UNL     1       8.612   1.680   0.666  1.00  0.00           H  
HETATM   88  H42 UNL     1       8.213   0.284  -1.671  1.00  0.00           H  
HETATM   89  H43 UNL     1       7.614  -0.028   2.105  1.00  0.00           H  
HETATM   90  H44 UNL     1      10.170  -0.175   0.807  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4   45   50
CONECT    4    5    6   51
CONECT    5   52
CONECT    6    7   41   53
CONECT    7    8
CONECT    8    9   39   54
CONECT    9   10
CONECT   10   11   35   55
CONECT   11   12   56   57
CONECT   12   13
CONECT   13   14   33   58
CONECT   14   15
CONECT   15   16   29   59
CONECT   16   17   60   61
CONECT   17   18
CONECT   18   19   27   62
CONECT   19   20
CONECT   20   21   23   63
CONECT   21   22   64   65
CONECT   22   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   69
CONECT   26   70
CONECT   27   28   71
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77
CONECT   34   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   39   81
CONECT   38   82
CONECT   39   40   83
CONECT   40   84
CONECT   41   42   43   85
CONECT   42   86
CONECT   43   44   45   87
CONECT   44   88
CONECT   45   46   89
CONECT   46   90
END

HMDB0036241
     RDKit          3D
6''-O-alpha-D-Galactopyranosylciceritol
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3958   -3.6699    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941   -2.5977    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -1.5465    0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1063   -1.2553    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5101   -2.3633   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -0.0293   -0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4862    0.3657    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.2830   -1.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6096   -0.6007   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.3281    0.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3970   -0.6019    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.2278   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.0980   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060    1.3444   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    1.3669   -1.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9981    0.6592   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.7595   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.1306    0.6462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9227    1.0478    1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2201    0.6518    1.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7825    1.5564    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497    1.3281    3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -0.7506    2.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4501   -0.8396    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8213   -1.6851    0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1835   -2.7955    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -0.9915   -0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5276   -0.5447   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    0.8912   -2.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0507    0.6921   -2.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.3847   -2.9612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5365   -1.5116   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.3577   -2.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9103    0.5650   -3.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.0588    0.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9662    1.3866    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.1101   -0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0280    2.7168   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.6271   -1.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8734    2.5325   -1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    1.1336   -0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2196    1.8297    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177    0.7815    0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8436    0.4858   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -0.3298    1.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5575   -0.5164    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -3.3876    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968   -4.1319    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -4.4224    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357   -1.7800   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183   -1.1523    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -2.4174    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3153   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.0790   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.0417    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -0.3393    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.6683   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.6740   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    2.4472   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.1667    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.3964    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -0.2907    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923    0.8019    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7570    2.6182    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7917    1.1985    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595    2.1043    3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3316   -0.9517    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -1.7641    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -2.0156    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -3.5675    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -1.7354   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    0.4359   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.6729   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178    1.5658   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.5047   -4.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.1252   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.3938   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.1415   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.1058    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.8038    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.9367    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    3.2396    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.4331   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.4030   -2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    1.8243   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    2.5640    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    1.6795    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    0.2841   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -0.0277    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705   -0.1747    0.8071 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
  4  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
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 15 16  1  0
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 21 22  1  0
 20 23  1  0
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 23 25  1  0
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 27 28  1  0
 15 29  1  0
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 31 32  1  0
 31 33  1  0
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 10 35  1  0
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 37 38  1  0
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  6 41  1  0
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  1 48  1  0
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  3 50  1  6
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 46 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6''-O-a-D-Galactopyranosylciceritol	Generator
6''-O-Α-D-galactopyranosylciceritol	Generator

Chemical Formula

C₂₅H₄₄O₂₁

Average Molecular Weight

680.6043

Monoisotopic Molecular Weight

680.23750847

IUPAC Name

(1S,2R,3S,4R,5S,6S)-4-methoxy-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-1,2,3,5-tetrol

Traditional Name

CAS Registry Number

92675-08-6

SMILES

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

InChI Identifier

InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1

InChI Key

UMROTOJYTIKHPJ-NKPCKLMGSA-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
Ether
Dialkyl ether
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: HMDB0036241)
Cytoplasm (HMDB: HMDB0036241)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036241)

Source

Exogenous

Food

Food (HMDB: HMDB0036241)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0036241)

Not Available

Nutrient (HMDB: HMDB0036241)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	190 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-8.5	ChemAxon
logS	-0.55	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	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.77 m³·mol⁻¹	ChemAxon
Polarizability	63.12 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]+	232.467	30932474
DeepCCS	[M-H]-	230.743	30932474
DeepCCS	[M-2H]-	264.775	30932474
DeepCCS	[M+Na]+	238.65	30932474
AllCCS	[M+H]+	241.8	32859911
AllCCS	[M+H-H2O]+	241.3	32859911
AllCCS	[M+NH4]+	242.1	32859911
AllCCS	[M+Na]+	242.2	32859911
AllCCS	[M-H]-	231.9	32859911
AllCCS	[M+Na-2H]-	233.4	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-alpha-D-Galactopyranosylciceritol	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[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]1O	4019.5	Standard polar	33892256
6''-O-alpha-D-Galactopyranosylciceritol	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[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]1O	5072.8	Standard non polar	33892256
6''-O-alpha-D-Galactopyranosylciceritol	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[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]1O	5694.5	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 - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol GC-MS (TMS_2_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 - 6''-O-alpha-D-Galactopyranosylciceritol 10V, Positive-QTOF	splash10-01ot-0902016000-60c6566f88ea415692ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 20V, Positive-QTOF	splash10-0002-0901000000-3f8ee549d1daf84befa4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 40V, Positive-QTOF	splash10-002b-1901000000-c59dcf5628888f504978	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 10V, Negative-QTOF	splash10-01tc-2913216000-9ea6d32a0b3a817d84b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 20V, Negative-QTOF	splash10-01r6-1901002000-83683540b8f59f17d462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 40V, Negative-QTOF	splash10-002f-2910000000-59d3004251544fc70f74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 10V, Negative-QTOF	splash10-004i-0200019000-5984204db4576b9b2f7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 20V, Negative-QTOF	splash10-0a6r-9300288000-a9819f438f4c99424399	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 40V, Negative-QTOF	splash10-0a4l-9101010000-f7315182a74831c177d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 10V, Positive-QTOF	splash10-053r-0304039000-82c6a8d9f2b14b266786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 20V, Positive-QTOF	splash10-002b-0900000000-cbf7db1fd12e03b91a6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-alpha-D-Galactopyranosylciceritol 40V, Positive-QTOF	splash10-0005-7912021000-2155483c11c487a91fd1	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

FDB015099

KNApSAcK ID

Not Available

Chemspider ID

30777159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101063773

PDB ID

Not Available

ChEBI ID

171695

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 6''-O-alpha-D-Galactopyranosylciceritol (HMDB0036241)

MOL for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

3D MOL for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

3D SDF for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

3D-SDF for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

PDB for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

3D PDB for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

SMILES for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

INCHI for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

Structure for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

3D Structure for HMDB0036241 (6''-O-alpha-D-Galactopyranosylciceritol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra