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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:37 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029931

Secondary Accession Numbers

HMDB29931

Metabolite Identification

Common Name

Mannan

Description

Mannan 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. In humans, mannan is involved in the lectin-induced complement pathway. Mannan is found, on average, in the highest concentration within ginkgo nuts (Ginkgo biloba). Mannan has also been detected, but not quantified in, several different foods, such as coconuts (Cocos nucifera), arabica coffees (Coffea arabica), asparagus (Asparagus officinalis), cocoa beans (Theobroma cacao), and common hazelnuts (Corylus avellana). This could make mannan a potential biomarker for the consumption of these foods. Mannan is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Mannan.

Structure

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


  Mrv0541 02241221162D          

 45 48  0  0  1  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  1  0  0  0
 30 35  1  1  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 19 38  1  6  0  0  0
 38 39  1  0  0  0  0
 10 40  1  1  0  0  0
 40 41  1  0  0  0  0
  5 42  1  6  0  0  0
  4 43  1  6  0  0  0
  3 44  1  1  0  0  0
  1 45  1  0  0  0  0
M  END

HMDB0029931
     RDKit          3D
Mannan
 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.3383   -2.8800    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706   -2.7352    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108   -1.3326    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4545   -1.2493   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.1092    0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6608    0.1083   -0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.0178   -0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9870    2.1383    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    1.6878    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2831    1.1791   -2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.0837   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5579    1.7375   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736   -0.1561   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149   -0.8634   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3895    0.2396    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241221162D          

 45 48  0  0  1  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 22 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  1  0  0  0
 30 35  1  1  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 19 38  1  6  0  0  0
 38 39  1  0  0  0  0
 10 40  1  1  0  0  0
 40 41  1  0  0  0  0
  5 42  1  6  0  0  0
  4 43  1  6  0  0  0
  3 44  1  1  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029931

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
LUEWUZLMQUOBSB-GFVSVBBRSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.72382491373408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867979094355295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.1633

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029931
     RDKit          3D
Mannan
 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.3383   -2.8800    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706   -2.7352    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108   -1.3326    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4545   -1.2493   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.1092    0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6608    0.1083   -0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.0178   -0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6699    1.2986   -0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9870    2.1383    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    1.6878    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.3102   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.1962   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6734    0.2085   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    0.0369   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5320   -1.0867   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4634   -1.9846   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.2796   -3.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0299    0.2658    0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3788    0.5671    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    0.0782    1.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2804   -0.7780    0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9684   -2.2385    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -2.5897   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1571    1.5476   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.9326    0.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7858    2.4089   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.3193    1.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8014    2.2502    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.4142   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084    2.6580   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.3088   -1.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    1.1791   -2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.0837   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4891   -2.1570   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -1.1857   -0.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2441   -2.3192    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    1.1099    0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9751    2.1253   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6614    0.6805   -1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -0.3537   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5180    0.0347    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9815   -0.0724   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.6787   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.8162   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.4646   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.0451   -3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.3279    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.4877    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273   -0.6944    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -2.8377    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -2.5377    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -3.2081   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    0.6367    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257    2.4714   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.7246    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.1869   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.0236    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    2.6297    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.3589    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    3.0700    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    2.2129   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.4848   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.1796    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -2.9510   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -1.2592   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8221    1.4273    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341    2.9438   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5579    1.7375   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736   -0.1561   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149   -0.8634   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3895    0.2396    0.6211 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
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 12 36  1  0
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 44  3  1  0
 38  7  1  0
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 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  5 50  1  1
  7 51  1  1
  8 52  1  6
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 38 80  1  6
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 41 83  1  0
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 43 85  1  0
 44 86  1  6
 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  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2   45                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   28   37                                                       
CONECT   37   36                                                            
CONECT   38   19   39                                                       
CONECT   39   38                                                            
CONECT   40   10   41                                                       
CONECT   41   40                                                            
CONECT   42    5                                                            
CONECT   43    4                                                            
CONECT   44    3                                                            
CONECT   45    1                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0029931
HETATM    1  O1  UNL     1      -9.338  -2.880   1.144  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.171  -2.735   0.414  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.611  -1.333   0.520  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.455  -1.249  -0.221  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.716  -0.109   0.143  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.661   0.108  -0.721  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.418   0.018  -0.086  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.670   1.299  -0.083  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.987   2.138   1.173  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.320   1.688   2.291  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.363   1.310  -0.390  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.659   0.196  -0.628  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.673   0.208  -0.254  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.542   0.037  -1.324  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.532  -1.087  -1.103  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.463  -1.985  -2.328  1.00  0.00           C  
HETATM   17  O7  UNL     1       2.798  -1.280  -3.488  1.00  0.00           O  
HETATM   18  O8  UNL     1       3.836  -0.628  -1.027  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.030   0.266   0.040  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.379   0.567   0.032  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.096   0.078   1.106  1.00  0.00           C  
HETATM   22  C13 UNL     1       7.280  -0.778   0.718  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.968  -2.239   0.614  1.00  0.00           C  
HETATM   24  O10 UNL     1       6.139  -2.590  -0.426  1.00  0.00           O  
HETATM   25  O11 UNL     1       7.898  -0.224  -0.371  1.00  0.00           O  
HETATM   26  C15 UNL     1       8.561   0.935   0.078  1.00  0.00           C  
HETATM   27  O12 UNL     1       9.157   1.548  -1.017  1.00  0.00           O  
HETATM   28  C16 UNL     1       7.609   1.933   0.697  1.00  0.00           C  
HETATM   29  O13 UNL     1       6.786   2.409  -0.320  1.00  0.00           O  
HETATM   30  C17 UNL     1       6.728   1.319   1.764  1.00  0.00           C  
HETATM   31  O14 UNL     1       5.801   2.250   2.148  1.00  0.00           O  
HETATM   32  C18 UNL     1       3.107   1.414  -0.110  1.00  0.00           C  
HETATM   33  O15 UNL     1       3.708   2.658  -0.090  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.359   1.309  -1.423  1.00  0.00           C  
HETATM   35  O16 UNL     1       3.283   1.179  -2.481  1.00  0.00           O  
HETATM   36  C20 UNL     1      -1.259  -1.084  -0.085  1.00  0.00           C  
HETATM   37  O17 UNL     1      -0.489  -2.157  -0.588  1.00  0.00           O  
HETATM   38  C21 UNL     1      -2.658  -1.186  -0.587  1.00  0.00           C  
HETATM   39  O18 UNL     1      -3.244  -2.319   0.003  1.00  0.00           O  
HETATM   40  C22 UNL     1      -6.612   1.110   0.152  1.00  0.00           C  
HETATM   41  O19 UNL     1      -5.975   2.125  -0.555  1.00  0.00           O  
HETATM   42  C23 UNL     1      -7.908   0.836  -0.588  1.00  0.00           C  
HETATM   43  O20 UNL     1      -7.661   0.680  -1.940  1.00  0.00           O  
HETATM   44  C24 UNL     1      -8.623  -0.354  -0.010  1.00  0.00           C  
HETATM   45  O21 UNL     1      -9.518   0.035   1.004  1.00  0.00           O  
HETATM   46  H1  UNL     1      -9.147  -2.994   2.120  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.429  -3.476   0.785  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.381  -2.960  -0.632  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.333  -1.102   1.579  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.373  -0.295   1.164  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.651  -0.217   0.996  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.173   1.924  -0.896  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.070   2.081   1.408  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.718   3.184   0.899  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.804   0.886   2.045  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.653   0.043  -1.752  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.982  -0.072  -2.263  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.322  -1.679  -0.215  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.218  -2.816  -2.251  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.492  -2.465  -2.465  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.941  -1.045  -3.935  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.818  -0.328   0.954  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.502  -0.488   1.830  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.027  -0.694   1.567  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.897  -2.838   0.524  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.539  -2.538   1.615  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.436  -3.208  -0.061  1.00  0.00           H  
HETATM   68  H23 UNL     1       9.363   0.637   0.774  1.00  0.00           H  
HETATM   69  H24 UNL     1       9.426   2.471  -0.832  1.00  0.00           H  
HETATM   70  H25 UNL     1       8.234   2.725   1.150  1.00  0.00           H  
HETATM   71  H26 UNL     1       7.131   2.187  -1.214  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.309   1.024   2.663  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.955   2.630   3.051  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.345   1.359   0.717  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.548   3.070   0.782  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.743   2.213  -1.555  1.00  0.00           H  
HETATM   77  H32 UNL     1       4.161   1.485  -2.162  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.201  -1.180   1.011  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.096  -2.951  -0.605  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.670  -1.259  -1.693  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.521  -2.080   0.935  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.822   1.427   1.176  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.534   2.944  -0.567  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.558   1.738  -0.401  1.00  0.00           H  
HETATM   85  H40 UNL     1      -8.074  -0.156  -2.263  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.215  -0.863  -0.828  1.00  0.00           H  
HETATM   87  H42 UNL     1     -10.389   0.240   0.621  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   38   51
CONECT    8    9   11   52
CONECT    9   10   53   54
CONECT   10   55
CONECT   11   12
CONECT   12   13   36   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16   18   58
CONECT   16   17   59   60
CONECT   17   61
CONECT   18   19
CONECT   19   20   32   62
CONECT   20   21
CONECT   21   22   30   63
CONECT   22   23   25   64
CONECT   23   24   65   66
CONECT   24   67
CONECT   25   26
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   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

HMDB0029931
     RDKit          3D
Mannan
 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.3383   -2.8800    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706   -2.7352    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108   -1.3326    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4545   -1.2493   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.1092    0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6608    0.1083   -0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.0178   -0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6699    1.2986   -0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9870    2.1383    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    1.6878    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.3102   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.1962   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6734    0.2085   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    0.0369   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5320   -1.0867   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4634   -1.9846   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.2796   -3.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -0.6279   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.2658    0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3788    0.5671    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    0.0782    1.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2804   -0.7780    0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9684   -2.2385    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -2.5897   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984   -0.2242   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.9348    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1571    1.5476   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.9326    0.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7858    2.4089   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.3193    1.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8014    2.2502    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.4142   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084    2.6580   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.3088   -1.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    1.1791   -2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.0837   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4891   -2.1570   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -1.1857   -0.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2441   -2.3192    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    1.1099    0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9751    2.1253   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9076    0.8356   -0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6614    0.6805   -1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -0.3537   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5180    0.0347    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467   -2.9940    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293   -3.4765    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3811   -2.9598   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -1.1021    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.2952    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -0.2166    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.9239   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.0810    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    3.1840    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8861    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    0.0426   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.0724   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.6787   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.8162   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.4646   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.0451   -3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.3279    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.4877    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273   -0.6944    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -2.8377    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -2.5377    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -3.2081   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    0.6367    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257    2.4714   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.7246    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.1869   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.0236    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    2.6297    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.3589    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    3.0700    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    2.2129   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.4848   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.1796    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -2.9510   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -1.2592   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -2.0800    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221    1.4273    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341    2.9438   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5579    1.7375   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736   -0.1561   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149   -0.8634   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3895    0.2396    0.6211 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
  8 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
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 38  7  1  0
 34 14  1  0
 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  5 50  1  1
  7 51  1  1
  8 52  1  6
  9 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  6
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 15 58  1  1
 16 59  1  0
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 21 63  1  1
 22 64  1  1
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 23 66  1  0
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 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  6
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mannans	HMDB, MeSH
Mannoglycan	HMDB
Mannan	MeSH

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

(2S,3S,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

9036-88-8

SMILES

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

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22+,23+,24+/m1/s1

InChI Key

LUEWUZLMQUOBSB-GFVSVBBRSA-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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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: HMDB0029931)
Cytoplasm (HMDB: HMDB0029931)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029931)

Source

Endogenous

Endogenous (HMDB: HMDB0029931)

Plant

Exogenous

Food

Food (HMDB: HMDB0029931)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Root vegetable

Chicory (FooDB: FOOD00049)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Nut

Common hazelnut (FooDB: FOOD00062)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Not Available

Immunomodulator (HMDB: HMDB0029931)

Physical Properties

State

Solid

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	350 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-8.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	11.19	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	133.16 m³·mol⁻¹	ChemAxon
Polarizability	61.72 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]+	227.718	30932474
DeepCCS	[M-H]-	226.05	30932474
DeepCCS	[M-2H]-	260.082	30932474
DeepCCS	[M+Na]+	233.875	30932474
AllCCS	[M+H]+	238.4	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	238.9	32859911
AllCCS	[M+Na]+	239.0	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	229.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mannan	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O	3706.4	Standard polar	33892256
Mannan	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O	5070.8	Standard non polar	33892256
Mannan	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O	5507.7	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 - Mannan GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-2321309000-339e4ce9a5b6b7184b25	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mannan GC-MS (TMS_2_10) - 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 - Mannan 10V, Positive-QTOF	splash10-0002-0403309000-b4f77909b11c76861e18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 20V, Positive-QTOF	splash10-01s2-0905314000-327be9893601d841c09c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 40V, Positive-QTOF	splash10-01qa-1902012000-78b78cb6fcdbfe7c68f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 10V, Negative-QTOF	splash10-00mk-0221229000-6dab54ba6a3a81d9929f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 20V, Negative-QTOF	splash10-004s-3913117000-0cdc9764213592350b20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 40V, Negative-QTOF	splash10-004i-3932001000-7b69703b52c13e52ad9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 10V, Negative-QTOF	splash10-066r-0000019000-561cb56fc049e6ce0fa2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 20V, Negative-QTOF	splash10-0cdj-7112159000-1b569c0e93cebe1bffcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 40V, Negative-QTOF	splash10-0kbr-8935251000-4bae88e2efc6185da7e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 10V, Positive-QTOF	splash10-014j-0201009000-e2e4df1292e56fc122e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 20V, Positive-QTOF	splash10-05mk-1503249000-412ca6d5d74e3c846b60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mannan 40V, Positive-QTOF	splash10-05dj-9310011000-99dfb112622105e83ffd	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mannan

METLIN ID

Not Available

PubChem Compound

25147451

PDB ID

Not Available

ChEBI ID

28808

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1751581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Chandrashekar PM, Prashanth KV, Venkatesh YP: Isolation, structural elucidation and immunomodulatory activity of fructans from aged garlic extract. Phytochemistry. 2011 Feb;72(2-3):255-64. doi: 10.1016/j.phytochem.2010.11.015. Epub 2010 Dec 16. [PubMed:21168173 ]
Senoura T, Ito S, Taguchi H, Higa M, Hamada S, Matsui H, Ozawa T, Jin S, Watanabe J, Wasaki J, Ito S: New microbial mannan catabolic pathway that involves a novel mannosylglucose phosphorylase. Biochem Biophys Res Commun. 2011 May 20;408(4):701-6. doi: 10.1016/j.bbrc.2011.04.095. Epub 2011 Apr 24. [PubMed:21539815 ]
Heinrichs AJ, Jones CM, Heinrichs BS: Effects of mannan oligosaccharide or antibiotics in neonatal diets on health and growth of dairy calves. J Dairy Sci. 2003 Dec;86(12):4064-9. [PubMed:14740845 ]
Yoshida Y, Naito E, Mizukoshi H, Watanabe Y, Kimura K, Yokoi W, Sato T, Okumura T, Ito M, Sawada H: Side-chain structure of cell surface polysaccharide, mannan, affects hypocholesterolemic activity of yeast. J Agric Food Chem. 2009 Sep 9;57(17):8003-9. doi: 10.1021/jf900347q. [PubMed:19670864 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mannan (HMDB0029931)

MOL for HMDB0029931 (Mannan)

3D MOL for HMDB0029931 (Mannan)

3D SDF for HMDB0029931 (Mannan)

3D-SDF for HMDB0029931 (Mannan)

PDB for HMDB0029931 (Mannan)

3D PDB for HMDB0029931 (Mannan)

SMILES for HMDB0029931 (Mannan)

INCHI for HMDB0029931 (Mannan)

Structure for HMDB0029931 (Mannan)

3D Structure for HMDB0029931 (Mannan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra