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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:34 UTC

Update Date

2021-09-14 15:46:09 UTC

HMDB ID

HMDB0002067

Secondary Accession Numbers

HMDB02067

Metabolite Identification

Common Name

O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose

Description

O-b-D-galactopyranosyl-(1->3)-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose is a milk oligosaccharide alditol derived from mucin glycoprotein detected with High-performance anion exchange-chromatography. (PMID: 1799211 ). Forms part of carbohydrate chains linked to human kappa-casein from mature milk. (PMID: 3342257 ). A neutral oligosaccharides from human milk of O-linked glycoproteins having blood group A and H activities. (PMID: 1904864 ).

Structure

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


  Mrv0541 02231219212D          

 51 53  0  0  1  0            999 V2000
   11.9419   -9.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6556  -11.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3679  -10.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   -9.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6556   -9.5715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0828   -9.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7978   -9.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7978  -10.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5115  -11.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2237  -10.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2237   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5115   -9.5715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6556   -8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283   -9.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269  -11.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6556  -12.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406  -12.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0828  -11.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5115   -8.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965   -8.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5115  -12.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9387  -11.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6537  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3687  -11.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0837  -10.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3687  -12.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987  -11.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0837   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987  -12.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5137  -12.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2899  -12.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5137  -10.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2287  -11.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2287  -12.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9423  -12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.9423   -9.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3696  -10.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3696  -12.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9423  -13.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7261  -13.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0828  -12.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965  -12.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965  -13.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5137  -13.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837  -13.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3687  -13.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  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
  8 13  1  0  0  0  0
  6 14  1  1  0  0  0
 15  1  1  6  0  0  0
 16  2  1  6  0  0  0
  3 17  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 30  1  6  0  0  0
 28 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 43 44  1  0  0  0  0
 22 46  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 31 48  2  0  0  0  0
 32 50  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

HMDB0002067
     RDKit          3D
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-...
 99101  0  0  0  0  0  0  0  0999 V2000
   -1.4706    3.7278    2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    3.5420    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    4.2044    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.6046    1.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    2.4020    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    2.9237    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    3.4433    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.9728    0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0914    0.6923   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -0.2034   -0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8363   -1.3538   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -2.3140   -1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4058   -3.5888   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -4.0457   -1.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -1.8893   -1.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6037   -2.7632   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455   -0.4968   -2.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2047   -0.4827   -3.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.3722   -0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3539    0.3855    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.4443    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -0.9558   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.0605   -1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9613    0.8148   -2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    0.4346   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.6798   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.1424   -0.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831   -0.8166    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.4872    0.9122 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0746   -3.2875    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.5333    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.7109    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -1.0206    1.1416 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6456    0.0204    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -0.1951    1.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9493    2.0906    2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6084    1.3783    2.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.2299   -0.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2053    3.5806   -1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9279    2.6456   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 93  1  6
 46 94  1  0
 47 95  1  1
 48 96  1  0
 50 97  1  0
 50 98  1  0
 50 99  1  0
M  END


  Mrv0541 02231219212D          

 51 53  0  0  1  0            999 V2000
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   18.3687  -12.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0837   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5137  -10.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2287  -12.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9423  -12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.7987  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837  -13.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3687  -13.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  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
  8 13  1  0  0  0  0
  6 14  1  1  0  0  0
 15  1  1  6  0  0  0
 16  2  1  6  0  0  0
  3 17  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
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 28 33  1  0  0  0  0
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 36 43  1  1  0  0  0
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 22 46  1  0  0  0  0
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 46 47  2  0  0  0  0
 31 48  2  0  0  0  0
 32 50  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002067

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1

> <INCHI_KEY>
HKHAQIZMVCMZAO-KMKHDUTPSA-N

> <FORMULA>
C28H48N2O21

> <MOLECULAR_WEIGHT>
748.6815

> <EXACT_MASS>
748.274956608

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49732830610368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-9.456937887333332

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.833260473361744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.277150816535979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575172317

> <JCHEM_POLAR_SURFACE_AREA>
373.40999999999997

> <JCHEM_REFRACTIVITY>
156.78810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002067
     RDKit          3D
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-...
 99101  0  0  0  0  0  0  0  0999 V2000
   -1.4706    3.7278    2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    3.5420    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    4.2044    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.6046    1.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    2.4020    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    2.9237    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    3.4433    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.9728    0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0914    0.6923   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -0.2034   -0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8363   -1.3538   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -2.3140   -1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4058   -3.5888   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -4.0457   -1.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -1.8893   -1.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6037   -2.7632   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455   -0.4968   -2.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2047   -0.4827   -3.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.3722   -0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3539    0.3855    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.4443    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -0.9558   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.0605   -1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8521    0.4346   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.6798   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.1424   -0.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3650   -1.4872    0.9122 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0746   -3.2875    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.5333    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6456    0.0204    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9493    2.0906    2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -1.1170    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452   -0.4159   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4111   -2.2947    0.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9704   -3.0183    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    0.9308    1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6084    1.3783    2.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3131    1.3858   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -0.3163    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7876   -1.7821    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -4.1794    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.6904    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.1096    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913   -0.5330    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    1.4974    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    1.0906    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    2.6652    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -1.7328    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   -0.0842   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -2.9514   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -1.6373   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.9714    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -3.9273    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.5114    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.9197    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.1876    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.5885   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    3.6657   -3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.8699   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.6456   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 19 10  1  0
 47 27  1  0
 43 34  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  1
 10 59  1  1
 12 60  1  1
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 14 63  1  0
 15 64  1  1
 16 65  1  0
 17 66  1  6
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 21 70  1  1
 22 71  1  0
 23 72  1  1
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  6
 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  1
 36 83  1  1
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  6
 44 92  1  0
 45 93  1  6
 46 94  1  0
 47 95  1  1
 48 96  1  0
 50 97  1  0
 50 98  1  0
 50 99  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      22.292 -18.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.292 -20.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.624 -20.944   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.953 -20.174   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.953 -18.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.624 -17.867   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.288 -17.864   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.623 -18.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.623 -20.174   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.955 -20.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.284 -20.174   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.284 -18.634   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.955 -17.867   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.624 -16.327   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.960 -17.864   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.957 -20.944   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.624 -22.484   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.289 -23.254   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.288 -20.944   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.955 -16.327   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.620 -15.557   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      28.955 -22.484   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      31.619 -20.944   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.954 -20.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.288 -20.944   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.623 -20.174   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      34.288 -22.484   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      36.958 -20.944   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      35.623 -18.634   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.958 -22.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.292 -23.254   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      36.008 -23.408   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      38.292 -20.174   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      39.627 -20.944   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      39.627 -22.484   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.959 -23.254   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.289 -22.484   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.289 -20.944   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.959 -20.177   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      40.959 -18.637   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      43.623 -20.174   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      43.623 -23.254   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      40.959 -24.794   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      42.422 -25.564   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.288 -22.484   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.620 -23.254   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      27.620 -24.794   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.292 -24.794   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      36.958 -25.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.623 -24.794   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      34.288 -25.564   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1   14                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   20                                                  
CONECT   14    6                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3   18                                                       
CONECT   18   17                                                            
CONECT   19    9                                                            
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22   10   46                                                       
CONECT   23   11   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26   30   33                                                  
CONECT   29   26                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   48                                                       
CONECT   32   30   50                                                       
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   22   45   47                                                  
CONECT   47   46                                                            
CONECT   48   31                                                            
CONECT   49   50                                                            
CONECT   50   32   49   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0002067
HETATM    1  C1  UNL     1      -1.471   3.728   2.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.354   3.542   1.758  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.161   4.204   0.702  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.413   2.605   1.841  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.277   2.402   0.707  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.645   2.924   0.945  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.898   3.443   2.021  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.284   0.973   0.261  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.091   0.692  -0.813  1.00  0.00           O  
HETATM   10  C6  UNL     1      -6.102  -0.203  -0.538  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.836  -1.354  -1.306  1.00  0.00           O  
HETATM   12  C7  UNL     1      -6.812  -2.314  -1.005  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.406  -3.589  -1.746  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.162  -4.046  -1.354  1.00  0.00           O  
HETATM   15  C9  UNL     1      -8.158  -1.889  -1.548  1.00  0.00           C  
HETATM   16  O6  UNL     1      -8.604  -2.763  -2.557  1.00  0.00           O  
HETATM   17  C10 UNL     1      -8.045  -0.497  -2.082  1.00  0.00           C  
HETATM   18  O7  UNL     1      -7.205  -0.483  -3.180  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.412   0.372  -0.996  1.00  0.00           C  
HETATM   20  O8  UNL     1      -8.354   0.385   0.057  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.890   0.444   0.032  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.980  -0.956  -0.118  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.241   1.060  -1.181  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.961   0.815  -2.343  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.852   0.435  -1.367  1.00  0.00           C  
HETATM   26  O11 UNL     1      -0.140   0.680  -0.222  1.00  0.00           O  
HETATM   27  C15 UNL     1       1.146   0.142  -0.245  1.00  0.00           C  
HETATM   28  O12 UNL     1       1.183  -0.817   0.750  1.00  0.00           O  
HETATM   29  C16 UNL     1       2.365  -1.487   0.912  1.00  0.00           C  
HETATM   30  C17 UNL     1       2.129  -2.402   2.127  1.00  0.00           C  
HETATM   31  O13 UNL     1       1.075  -3.288   1.881  1.00  0.00           O  
HETATM   32  C18 UNL     1       3.456  -0.533   1.208  1.00  0.00           C  
HETATM   33  O14 UNL     1       4.606  -0.711   0.465  1.00  0.00           O  
HETATM   34  C19 UNL     1       5.753  -1.021   1.142  1.00  0.00           C  
HETATM   35  O15 UNL     1       6.646   0.020   0.884  1.00  0.00           O  
HETATM   36  C20 UNL     1       7.925  -0.195   1.337  1.00  0.00           C  
HETATM   37  C21 UNL     1       8.638   1.160   1.218  1.00  0.00           C  
HETATM   38  O16 UNL     1       7.949   2.091   2.016  1.00  0.00           O  
HETATM   39  C22 UNL     1       8.600  -1.117   0.340  1.00  0.00           C  
HETATM   40  O17 UNL     1       9.245  -0.416  -0.677  1.00  0.00           O  
HETATM   41  C23 UNL     1       7.550  -1.986  -0.321  1.00  0.00           C  
HETATM   42  O18 UNL     1       7.036  -1.369  -1.440  1.00  0.00           O  
HETATM   43  C24 UNL     1       6.411  -2.295   0.634  1.00  0.00           C  
HETATM   44  O19 UNL     1       6.970  -3.018   1.703  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.103   0.931   1.098  1.00  0.00           C  
HETATM   46  O20 UNL     1       2.608   1.378   2.325  1.00  0.00           O  
HETATM   47  C26 UNL     1       2.163   1.230  -0.036  1.00  0.00           C  
HETATM   48  N2  UNL     1       2.874   1.419  -1.284  1.00  0.00           N  
HETATM   49  C27 UNL     1       2.879   2.611  -2.015  1.00  0.00           C  
HETATM   50  C28 UNL     1       3.635   2.718  -3.279  1.00  0.00           C  
HETATM   51  O21 UNL     1       2.205   3.581  -1.533  1.00  0.00           O  
HETATM   52  H1  UNL     1      -0.609   3.023   2.936  1.00  0.00           H  
HETATM   53  H2  UNL     1      -2.042   3.482   3.878  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.091   4.754   2.932  1.00  0.00           H  
HETATM   55  H4  UNL     1      -3.561   2.073   2.710  1.00  0.00           H  
HETATM   56  H5  UNL     1      -3.880   3.027  -0.147  1.00  0.00           H  
HETATM   57  H6  UNL     1      -6.398   2.852   0.198  1.00  0.00           H  
HETATM   58  H7  UNL     1      -4.709   0.366   1.120  1.00  0.00           H  
HETATM   59  H8  UNL     1      -6.104  -0.545   0.521  1.00  0.00           H  
HETATM   60  H9  UNL     1      -6.855  -2.490   0.088  1.00  0.00           H  
HETATM   61  H10 UNL     1      -6.463  -3.356  -2.820  1.00  0.00           H  
HETATM   62  H11 UNL     1      -7.172  -4.345  -1.481  1.00  0.00           H  
HETATM   63  H12 UNL     1      -5.182  -4.664  -0.593  1.00  0.00           H  
HETATM   64  H13 UNL     1      -8.883  -1.891  -0.728  1.00  0.00           H  
HETATM   65  H14 UNL     1      -9.096  -3.492  -2.077  1.00  0.00           H  
HETATM   66  H15 UNL     1      -9.032  -0.045  -2.323  1.00  0.00           H  
HETATM   67  H16 UNL     1      -7.436  -1.220  -3.811  1.00  0.00           H  
HETATM   68  H17 UNL     1      -7.313   1.386  -1.462  1.00  0.00           H  
HETATM   69  H18 UNL     1      -8.085  -0.316   0.695  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.286   0.654   0.925  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.620  -1.338   0.513  1.00  0.00           H  
HETATM   72  H21 UNL     1      -2.089   2.145  -1.087  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.093  -0.159  -2.465  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.024  -0.658  -1.453  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.361   0.848  -2.273  1.00  0.00           H  
HETATM   76  H25 UNL     1       1.268  -0.375  -1.216  1.00  0.00           H  
HETATM   77  H26 UNL     1       2.521  -2.097  -0.001  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.050  -2.897   2.455  1.00  0.00           H  
HETATM   79  H28 UNL     1       1.788  -1.782   2.998  1.00  0.00           H  
HETATM   80  H29 UNL     1       1.295  -4.179   2.295  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.753  -0.690   2.268  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.669  -1.110   2.222  1.00  0.00           H  
HETATM   83  H32 UNL     1       7.991  -0.533   2.370  1.00  0.00           H  
HETATM   84  H33 UNL     1       8.507   1.497   0.163  1.00  0.00           H  
HETATM   85  H34 UNL     1       9.705   1.091   1.452  1.00  0.00           H  
HETATM   86  H35 UNL     1       8.556   2.665   2.525  1.00  0.00           H  
HETATM   87  H36 UNL     1       9.362  -1.733   0.878  1.00  0.00           H  
HETATM   88  H37 UNL     1      10.131  -0.084  -0.404  1.00  0.00           H  
HETATM   89  H38 UNL     1       8.033  -2.951  -0.569  1.00  0.00           H  
HETATM   90  H39 UNL     1       6.075  -1.637  -1.586  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.734  -2.971   0.118  1.00  0.00           H  
HETATM   92  H41 UNL     1       7.183  -3.927   1.319  1.00  0.00           H  
HETATM   93  H42 UNL     1       4.029   1.511   0.917  1.00  0.00           H  
HETATM   94  H43 UNL     1       1.800   1.920   2.119  1.00  0.00           H  
HETATM   95  H44 UNL     1       1.663   2.188   0.185  1.00  0.00           H  
HETATM   96  H45 UNL     1       3.409   0.589  -1.635  1.00  0.00           H  
HETATM   97  H46 UNL     1       4.216   3.666  -3.303  1.00  0.00           H  
HETATM   98  H47 UNL     1       4.323   1.870  -3.361  1.00  0.00           H  
HETATM   99  H48 UNL     1       2.928   2.646  -4.131  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5   55
CONECT    5    6    8   56
CONECT    6    7    7   57
CONECT    8    9   21   58
CONECT    9   10
CONECT   10   11   19   59
CONECT   11   12
CONECT   12   13   15   60
CONECT   13   14   61   62
CONECT   14   63
CONECT   15   16   17   64
CONECT   16   65
CONECT   17   18   19   66
CONECT   18   67
CONECT   19   20   68
CONECT   20   69
CONECT   21   22   23   70
CONECT   22   71
CONECT   23   24   25   72
CONECT   24   73
CONECT   25   26   74   75
CONECT   26   27
CONECT   27   28   47   76
CONECT   28   29
CONECT   29   30   32   77
CONECT   30   31   78   79
CONECT   31   80
CONECT   32   33   45   81
CONECT   33   34
CONECT   34   35   43   82
CONECT   35   36
CONECT   36   37   39   83
CONECT   37   38   84   85
CONECT   38   86
CONECT   39   40   41   87
CONECT   40   88
CONECT   41   42   43   89
CONECT   42   90
CONECT   43   44   91
CONECT   44   92
CONECT   45   46   47   93
CONECT   46   94
CONECT   47   48   95
CONECT   48   49   96
CONECT   49   50   51   51
CONECT   50   97   98   99
END

HMDB0002067
     RDKit          3D
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-...
 99101  0  0  0  0  0  0  0  0999 V2000
   -1.4706    3.7278    2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    3.5420    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    4.2044    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.6046    1.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    2.4020    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    2.9237    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    3.4433    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.9728    0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0914    0.6923   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -0.2034   -0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8363   -1.3538   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -2.3140   -1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4058   -3.5888   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -4.0457   -1.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -1.8893   -1.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6037   -2.7632   -2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0455   -0.4968   -2.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2047   -0.4827   -3.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.3722   -0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3539    0.3855    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.4443    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -0.9558   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.0605   -1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9613    0.8148   -2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    0.4346   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.6798   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.1424   -0.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831   -0.8166    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.4872    0.9122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1287   -2.4024    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -3.2875    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.5333    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.7109    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -1.0206    1.1416 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6456    0.0204    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -0.1951    1.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6376    1.1596    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    2.0906    2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -1.1170    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452   -0.4159   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -1.9864   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -1.3691   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -2.2947    0.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9704   -3.0183    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    0.9308    1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6084    1.3783    2.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.2299   -0.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8736    1.4190   -1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    2.6109   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.7182   -3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    3.5806   -1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.0230    2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    3.4817    3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    4.7537    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    2.0726    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    3.0267   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984    2.8517    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    0.3657    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -0.5451    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -2.4896    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -3.3556   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718   -4.3454   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -4.6641   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8830   -1.8906   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958   -3.4920   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319   -0.0455   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.2199   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    1.3858   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -0.3163    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    0.6544    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.3383    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    2.1451   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.1593   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.6576   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.8478   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.3748   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -2.0966   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -2.8968    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.7821    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -4.1794    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.6904    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.1096    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913   -0.5330    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    1.4974    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    1.0906    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    2.6652    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -1.7328    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   -0.0842   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -2.9514   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -1.6373   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.9714    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -3.9273    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.5114    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.9197    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.1876    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.5885   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    3.6657   -3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.8699   -3.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.6456   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 19 10  1  0
 47 27  1  0
 43 34  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  1
 10 59  1  1
 12 60  1  1
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  1
 22 71  1  0
 23 72  1  1
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  6
 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  1
 36 83  1  1
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  6
 44 92  1  0
 45 93  1  6
 46 94  1  0
 47 95  1  1
 48 96  1  0
 50 97  1  0
 50 98  1  0
 50 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
O-b-D-Galactopyranosyl-(1->3)-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-galactose	HMDB
O-beta-D-Galactopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-galactose	HMDB
N-[(3R,4S,5R)-4,5-Dihydroxy-6-{[(2R,3R,4R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]ethanimidate	Generator, HMDB
O-b-D-Gal-(1->3)-O-[O-b-D-gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-GLC-(1->6)]-2-(acetylamino)-2-deoxy-D-gal	Generator, HMDB
O-Β-D-gal-(1->3)-O-[O-β-D-gal-(1->4)-2-(acetylamino)-2-deoxy-β-D-GLC-(1->6)]-2-(acetylamino)-2-deoxy-D-gal	Generator, HMDB

Chemical Formula

C₂₈H₄₈N₂O₂₁

Average Molecular Weight

748.6815

Monoisotopic Molecular Weight

748.274956608

IUPAC Name

N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide

Traditional Name

CAS Registry Number

90393-60-5

SMILES

CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1

InChI Key

HKHAQIZMVCMZAO-KMKHDUTPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Aldehyde
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0002067)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

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	78.3 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-9.5	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	373.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.79 m³·mol⁻¹	ChemAxon
Polarizability	71.5 Å³	ChemAxon
Number of Rings	3	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]+	246.309	30932474
DeepCCS	[M-H]-	244.585	30932474
DeepCCS	[M-2H]-	278.713	30932474
DeepCCS	[M+Na]+	252.482	30932474
AllCCS	[M+H]+	252.8	32859911
AllCCS	[M+H-H2O]+	252.7	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	252.9	32859911
AllCCS	[M-H]-	249.7	32859911
AllCCS	[M+Na-2H]-	252.1	32859911
AllCCS	[M+HCOO]-	254.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose	CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	4637.0	Standard polar	33892256
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose	CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	5035.2	Standard non polar	33892256
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose	CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	5952.5	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 - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-3314126900-3d497138c5f6418ba85e	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 10V, Positive-QTOF	splash10-015i-0000190400-e68139f40780731743d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 20V, Positive-QTOF	splash10-01b9-1330490100-79cb1b968e1d38a42dc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 40V, Positive-QTOF	splash10-00yi-0160961100-601540cd909a3bc5d47c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 10V, Negative-QTOF	splash10-0fmi-0589520700-0c6542c3c22cec3b7019	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 20V, Negative-QTOF	splash10-00or-3955360800-29ec1017fa67bf6e2ed2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 40V, Negative-QTOF	splash10-0uk9-2609500000-cd36ffcef8d8d6ed8086	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 10V, Negative-QTOF	splash10-0002-1100121900-54c27aab5384bf1adab6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 20V, Negative-QTOF	splash10-0a6r-9412115300-ba3b4f0966aa8328c3ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 40V, Negative-QTOF	splash10-0ab9-4410930000-45b7d5e270edd9c5e157	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 10V, Positive-QTOF	splash10-0002-0301180900-796831749f05d4527516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 20V, Positive-QTOF	splash10-0002-2500590400-2ab2377bcd2b45316375	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose 40V, Positive-QTOF	splash10-002b-9801155100-bb51ddb300e89b8ffb48	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB022829

KNApSAcK ID

Not Available

Chemspider ID

17216158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833581

PDB ID

Not Available

ChEBI ID

169604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Maaheimo, Hannu; Penttilae, Leena; Renkonen, Ossi. Enzyme-aided construction of medium-sized alditols of complete O-linked saccharides Galb1-4GlcNAcb1-6Galb1-4GlcNAcb1-6(Galb1-3)GalNAc-ol resists the action of endo-b-galactosidase from Bacteroides fragilis. The constructed hexasaccharide alditol. FEBS Letters (1994), 349(1), 55-9.

Material Safety Data Sheet (MSDS)

Not Available

General References

Amano J, Straehl P, Berger EG, Kochibe N, Kobata A: Structures of mucin-type sugar chains of the galactosyltransferase purified from human milk. Occurrence of the ABO and Lewis blood group determinants. J Biol Chem. 1991 Jun 25;266(18):11461-77. [PubMed:1904864 ]
Reddy GP, Bush CA: High-performance anion exchange-chromatography of neutral milk oligosaccharides and oligosaccharide alditols derived from mucin glycoproteins. Anal Biochem. 1991 Nov 1;198(2):278-84. [PubMed:1799211 ]
Saito T, Itoh T, Adachi S: Chemical structure of neutral sugar chains isolated from human mature milk kappa-casein. Biochim Biophys Acta. 1988 Feb 17;964(2):213-20. [PubMed:3342257 ]

Showing metabocard for O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose (HMDB0002067)

MOL for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

3D MOL for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

3D SDF for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

3D-SDF for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

PDB for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

3D PDB for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

SMILES for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

INCHI for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

Structure for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

3D Structure for HMDB0002067 (O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra