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Showing metabocard for O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose (HMDB0002150)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2021-09-14 15:40:21 UTC
HMDB IDHMDB0002150
Secondary Accession Numbers
  • HMDB02150
Metabolite Identification
Common NameO-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose
DescriptionO-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 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. O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose.
Structure
Data?1582752232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)


  Mrv0541 02231219232D          

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M  END
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3D MOL for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

HMDB0002150
     RDKit          3D
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->...
135139  0  0  0  0  0  0  0  0999 V2000
   -0.3488    4.3995    1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)


  Mrv0541 02231219232D          

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M  END
> <DATABASE_ID>
HMDB0002150

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37?,38-,39-/m0/s1

> <INCHI_KEY>
RNJJNIREQYKQIV-QDGYNRPDSA-N

> <FORMULA>
C39H67NO28

> <MOLECULAR_WEIGHT>
997.9392

> <EXACT_MASS>
997.384960565

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
94.57545502926376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-10.658381254999998

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.723715398537461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38447141150458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765056448097324

> <JCHEM_POLAR_SURFACE_AREA>
473.1500000000001

> <JCHEM_REFRACTIVITY>
211.16410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

HMDB0002150
     RDKit          3D
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->...
135139  0  0  0  0  0  0  0  0999 V2000
   -0.3488    4.3995    1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    3.8966    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.9150    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    3.4191   -0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    2.8930   -1.4570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2415    1.5598   -1.4985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4592    0.5053   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.3879   -0.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7045   -0.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9474   -1.6448   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.9907   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -3.0522   -1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9023   -2.8778   -1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3492   -2.9019   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3143   -1.8000   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.4692    0.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1806   -0.5850    0.6583 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7347    0.6640    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.1106   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.1125   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.6489    1.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1320   -2.2712    2.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.9634    4.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7769   -0.6269    4.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -0.4660    5.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1434    1.0041    5.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.8663    6.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4452    0.1021    7.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -2.2095    6.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2695   -2.1177    6.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.8082    5.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2650   -3.2368    5.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -3.9737    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0643   -4.9638    2.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7579    6.8430   -3.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    7.4696   -3.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4676    6.4412   -4.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    5.5814   -5.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    8.4480   -2.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7091    9.6683   -2.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0597    7.0310   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6691    4.4046    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3402   -3.7432    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819   -0.5634   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003   -0.6045    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2579   -1.2048   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1654   -3.4850    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.3607    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.8313    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.3967    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    0.4321   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.2822   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -2.0494   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.3384   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.7423    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -2.0551    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -1.0058    5.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  5 73  1  6
  6 74  1  1
  8 75  1  1
  9 76  1  1
 11 77  1  0
 13 78  1  6
 14 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  6
 16 83  1  0
 17 84  1  6
 18 85  1  0
 19 86  1  1
 20 87  1  0
 21 88  1  1
 22 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  1
 27 95  1  1
 28 96  1  1
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 32101  1  1
 34102  1  6
 36103  1  6
 37104  1  0
 37105  1  0
 37106  1  0
 38107  1  1
 39108  1  0
 40109  1  1
 41110  1  0
 42111  1  1
 43112  1  0
 44113  1  6
 45114  1  0
 46115  1  0
 48116  1  6
 49117  1  0
 51118  1  6
 52119  1  0
 52120  1  0
 53121  1  0
 54122  1  6
 55123  1  0
 56124  1  1
 58125  1  1
 60126  1  6
 61127  1  0
 61128  1  0
 62129  1  0
 63130  1  6
 64131  1  0
 65132  1  1
 66133  1  0
 67134  1  1
 68135  1  0
M  END
Download

PDB for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

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      29.593 -13.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      29.593 -15.330   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.925 -16.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.254 -15.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.254 -13.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.925 -13.023   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      30.925 -18.206   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      32.260 -18.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.260 -20.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.592 -21.234   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.921 -20.516   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.921 -18.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.592 -18.208   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.589 -16.101   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.592 -16.668   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.589 -13.020   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.925 -11.483   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.260 -13.020   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.926 -13.790   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.592 -23.904   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.257 -24.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.256 -18.206   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      37.591 -18.975   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      30.922 -23.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.590 -24.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.590 -26.268   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.922 -27.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.257 -26.268   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.922 -22.420   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      30.938 -21.304   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      33.592 -27.038   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.926 -26.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.261 -27.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.593 -26.268   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.593 -24.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.261 -23.963   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      34.926 -24.730   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.261 -22.423   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.926 -23.960   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      36.261 -28.578   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      38.928 -27.038   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      28.258 -23.953   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.923 -24.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.922 -28.578   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.587 -29.348   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.591 -23.948   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.920 -26.260   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.253 -27.033   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      25.586 -27.028   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.586 -28.568   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.256 -24.715   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      25.593 -22.408   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      24.261 -21.635   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      26.928 -21.640   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.924 -23.943   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      22.934 -22.402   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      21.604 -21.625   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.264 -22.402   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.264 -23.943   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.604 -24.723   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.607 -20.084   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.930 -21.635   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.930 -24.710   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.609 -26.263   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      28.270 -21.304   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.603 -20.534   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      29.603 -18.993   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      26.928 -20.100   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1   17                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12    8   15                                                  
CONECT   14    4                                                            
CONECT   15   13                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    1   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   24   28                                                  
CONECT   22   12   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   21   31                                                  
CONECT   29   24                                                            
CONECT   30    9   66                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   25   43                                                       
CONECT   43   42   46   47                                                  
CONECT   44   27   45                                                       
CONECT   45   44                                                            
CONECT   46   43   51   52                                                  
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   55                                                       
CONECT   52   46   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   68                                                       
CONECT   55   51   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   55   64                                                  
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   60                                                            
CONECT   65   66                                                            
CONECT   66   30   65   67                                                  
CONECT   67   66                                                            
CONECT   68   54                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END
Download

3D PDB for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

COMPND    HMDB0002150
HETATM    1  C1  UNL     1      -0.349   4.399   1.967  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.315   3.897   0.573  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.823   3.915   0.012  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.399   3.419  -0.141  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.519   2.893  -1.457  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.242   1.560  -1.498  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.459   0.505  -1.944  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.078  -0.388  -0.927  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.756  -1.705  -0.931  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.947  -1.645  -1.630  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.034  -1.991  -0.827  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.732  -3.052  -1.373  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.659  -3.607  -0.541  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.019  -4.637   0.406  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.532  -2.647   0.186  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.603  -3.112   1.523  1.00  0.00           O  
HETATM   17  C11 UNL     1      -6.106  -1.236   0.218  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.735  -0.850   1.526  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.005  -0.835  -0.716  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.522  -0.560  -1.961  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.902  -2.878  -1.311  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.797  -3.163  -2.771  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.263  -2.087  -3.433  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.349  -2.902  -0.538  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.936  -1.609  -0.102  1.00  0.00           C  
HETATM   26  O9  UNL     1       2.314  -1.800  -0.106  1.00  0.00           O  
HETATM   27  C17 UNL     1       3.029  -1.469   0.979  1.00  0.00           C  
HETATM   28  C18 UNL     1       4.181  -0.585   0.658  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.735   0.664   0.128  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.040  -1.111  -0.514  1.00  0.00           C  
HETATM   31  O11 UNL     1       6.005  -0.113  -0.725  1.00  0.00           O  
HETATM   32  C20 UNL     1       3.356  -2.649   1.896  1.00  0.00           C  
HETATM   33  O12 UNL     1       4.132  -2.271   2.962  1.00  0.00           O  
HETATM   34  C21 UNL     1       3.469  -1.963   4.122  1.00  0.00           C  
HETATM   35  O13 UNL     1       3.777  -0.627   4.394  1.00  0.00           O  
HETATM   36  C22 UNL     1       4.785  -0.466   5.338  1.00  0.00           C  
HETATM   37  C23 UNL     1       5.143   1.004   5.393  1.00  0.00           C  
HETATM   38  C24 UNL     1       4.298  -0.866   6.719  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.445   0.102   7.252  1.00  0.00           O  
HETATM   40  C25 UNL     1       3.656  -2.209   6.618  1.00  0.00           C  
HETATM   41  O15 UNL     1       2.269  -2.118   6.768  1.00  0.00           O  
HETATM   42  C26 UNL     1       3.962  -2.808   5.253  1.00  0.00           C  
HETATM   43  O16 UNL     1       5.265  -3.237   5.118  1.00  0.00           O  
HETATM   44  C27 UNL     1       3.530  -3.974   1.309  1.00  0.00           C  
HETATM   45  O17 UNL     1       4.773  -4.328   0.833  1.00  0.00           O  
HETATM   46  C28 UNL     1       3.136  -5.034   2.312  1.00  0.00           C  
HETATM   47  O18 UNL     1       2.064  -4.964   2.901  1.00  0.00           O  
HETATM   48  C29 UNL     1       0.447  -0.452  -0.866  1.00  0.00           C  
HETATM   49  O19 UNL     1       0.762   0.706  -0.061  1.00  0.00           O  
HETATM   50  O20 UNL     1      -3.414   1.671  -2.166  1.00  0.00           O  
HETATM   51  C30 UNL     1      -3.353   2.083  -3.488  1.00  0.00           C  
HETATM   52  C31 UNL     1      -3.120   0.961  -4.462  1.00  0.00           C  
HETATM   53  O21 UNL     1      -3.095   1.501  -5.744  1.00  0.00           O  
HETATM   54  C32 UNL     1      -2.372   3.221  -3.698  1.00  0.00           C  
HETATM   55  O22 UNL     1      -2.753   4.136  -4.646  1.00  0.00           O  
HETATM   56  C33 UNL     1      -2.179   3.923  -2.338  1.00  0.00           C  
HETATM   57  O23 UNL     1      -1.276   4.946  -2.541  1.00  0.00           O  
HETATM   58  C34 UNL     1      -1.802   6.212  -2.395  1.00  0.00           C  
HETATM   59  O24 UNL     1      -1.758   6.843  -3.611  1.00  0.00           O  
HETATM   60  C35 UNL     1      -0.607   7.470  -3.971  1.00  0.00           C  
HETATM   61  C36 UNL     1       0.468   6.441  -4.256  1.00  0.00           C  
HETATM   62  O25 UNL     1       0.151   5.581  -5.301  1.00  0.00           O  
HETATM   63  C37 UNL     1      -0.043   8.448  -2.995  1.00  0.00           C  
HETATM   64  O26 UNL     1      -0.709   9.668  -2.962  1.00  0.00           O  
HETATM   65  C38 UNL     1      -0.063   7.870  -1.623  1.00  0.00           C  
HETATM   66  O27 UNL     1       1.060   7.031  -1.487  1.00  0.00           O  
HETATM   67  C39 UNL     1      -1.292   7.054  -1.309  1.00  0.00           C  
HETATM   68  O28 UNL     1      -2.300   8.005  -0.994  1.00  0.00           O  
HETATM   69  H1  UNL     1      -0.674   5.469   1.904  1.00  0.00           H  
HETATM   70  H2  UNL     1       0.669   4.405   2.370  1.00  0.00           H  
HETATM   71  H3  UNL     1      -1.101   3.884   2.591  1.00  0.00           H  
HETATM   72  H4  UNL     1      -2.341   3.440   0.380  1.00  0.00           H  
HETATM   73  H5  UNL     1      -0.511   2.731  -1.872  1.00  0.00           H  
HETATM   74  H6  UNL     1      -2.483   1.309  -0.411  1.00  0.00           H  
HETATM   75  H7  UNL     1      -1.491   0.115   0.010  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.081  -1.934   0.145  1.00  0.00           H  
HETATM   77  H9  UNL     1      -3.712  -2.284   0.197  1.00  0.00           H  
HETATM   78  H10 UNL     1      -6.325  -4.230  -1.212  1.00  0.00           H  
HETATM   79  H11 UNL     1      -4.238  -4.205   1.035  1.00  0.00           H  
HETATM   80  H12 UNL     1      -5.811  -5.041   1.087  1.00  0.00           H  
HETATM   81  H13 UNL     1      -4.685  -5.488  -0.213  1.00  0.00           H  
HETATM   82  H14 UNL     1      -7.612  -2.732  -0.157  1.00  0.00           H  
HETATM   83  H15 UNL     1      -7.340  -3.743   1.654  1.00  0.00           H  
HETATM   84  H16 UNL     1      -6.982  -0.563  -0.014  1.00  0.00           H  
HETATM   85  H17 UNL     1      -6.500  -0.604   2.080  1.00  0.00           H  
HETATM   86  H18 UNL     1      -4.491   0.043  -0.255  1.00  0.00           H  
HETATM   87  H19 UNL     1      -6.258  -1.205  -2.165  1.00  0.00           H  
HETATM   88  H20 UNL     1      -1.522  -3.785  -0.920  1.00  0.00           H  
HETATM   89  H21 UNL     1      -1.819  -3.317  -3.232  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.220  -4.107  -2.899  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.087  -2.288  -4.387  1.00  0.00           H  
HETATM   92  H24 UNL     1       1.118  -3.501  -1.115  1.00  0.00           H  
HETATM   93  H25 UNL     1       0.165  -3.485   0.427  1.00  0.00           H  
HETATM   94  H26 UNL     1       0.707  -1.361   0.989  1.00  0.00           H  
HETATM   95  H27 UNL     1       2.377  -0.831   1.704  1.00  0.00           H  
HETATM   96  H28 UNL     1       4.882  -0.397   1.469  1.00  0.00           H  
HETATM   97  H29 UNL     1       3.405   0.432  -0.791  1.00  0.00           H  
HETATM   98  H30 UNL     1       4.401  -1.282  -1.394  1.00  0.00           H  
HETATM   99  H31 UNL     1       5.522  -2.049  -0.189  1.00  0.00           H  
HETATM  100  H32 UNL     1       6.450  -0.338  -1.584  1.00  0.00           H  
HETATM  101  H33 UNL     1       2.306  -2.742   2.432  1.00  0.00           H  
HETATM  102  H34 UNL     1       2.375  -2.055   4.063  1.00  0.00           H  
HETATM  103  H35 UNL     1       5.711  -1.006   5.121  1.00  0.00           H  
HETATM  104  H36 UNL     1       6.223   1.154   5.204  1.00  0.00           H  
HETATM  105  H37 UNL     1       4.593   1.554   4.603  1.00  0.00           H  
HETATM  106  H38 UNL     1       4.854   1.467   6.383  1.00  0.00           H  
HETATM  107  H39 UNL     1       5.178  -0.931   7.377  1.00  0.00           H  
HETATM  108  H40 UNL     1       2.976   0.538   6.470  1.00  0.00           H  
HETATM  109  H41 UNL     1       4.043  -2.891   7.400  1.00  0.00           H  
HETATM  110  H42 UNL     1       1.937  -1.194   6.735  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.320  -3.748   5.229  1.00  0.00           H  
HETATM  112  H44 UNL     1       5.639  -3.477   6.022  1.00  0.00           H  
HETATM  113  H45 UNL     1       2.742  -4.103   0.502  1.00  0.00           H  
HETATM  114  H46 UNL     1       5.168  -5.119   1.244  1.00  0.00           H  
HETATM  115  H47 UNL     1       3.805  -5.853   2.503  1.00  0.00           H  
HETATM  116  H48 UNL     1       0.841  -0.294  -1.865  1.00  0.00           H  
HETATM  117  H49 UNL     1       1.215   1.367  -0.667  1.00  0.00           H  
HETATM  118  H50 UNL     1      -4.360   2.508  -3.734  1.00  0.00           H  
HETATM  119  H51 UNL     1      -2.166   0.446  -4.316  1.00  0.00           H  
HETATM  120  H52 UNL     1      -3.991   0.264  -4.454  1.00  0.00           H  
HETATM  121  H53 UNL     1      -2.208   1.687  -6.101  1.00  0.00           H  
HETATM  122  H54 UNL     1      -1.391   2.790  -3.965  1.00  0.00           H  
HETATM  123  H55 UNL     1      -2.177   4.037  -5.444  1.00  0.00           H  
HETATM  124  H56 UNL     1      -3.182   4.230  -2.050  1.00  0.00           H  
HETATM  125  H57 UNL     1      -2.921   6.066  -2.179  1.00  0.00           H  
HETATM  126  H58 UNL     1      -0.739   8.056  -4.935  1.00  0.00           H  
HETATM  127  H59 UNL     1       0.708   5.795  -3.395  1.00  0.00           H  
HETATM  128  H60 UNL     1       1.448   6.932  -4.519  1.00  0.00           H  
HETATM  129  H61 UNL     1       1.026   5.230  -5.667  1.00  0.00           H  
HETATM  130  H62 UNL     1       1.020   8.677  -3.251  1.00  0.00           H  
HETATM  131  H63 UNL     1      -0.336  10.165  -2.179  1.00  0.00           H  
HETATM  132  H64 UNL     1       0.094   8.653  -0.829  1.00  0.00           H  
HETATM  133  H65 UNL     1       1.248   6.823  -0.516  1.00  0.00           H  
HETATM  134  H66 UNL     1      -1.032   6.513  -0.373  1.00  0.00           H  
HETATM  135  H67 UNL     1      -2.716   8.380  -1.788  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   56   73
CONECT    6    7   50   74
CONECT    7    8
CONECT    8    9   48   75
CONECT    9   10   21   76
CONECT   10   11
CONECT   11   12   19   77
CONECT   12   13
CONECT   13   14   15   78
CONECT   14   79   80   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   19   84
CONECT   18   85
CONECT   19   20   86
CONECT   20   87
CONECT   21   22   24   88
CONECT   22   23   89   90
CONECT   23   91
CONECT   24   25   92   93
CONECT   25   26   48   94
CONECT   26   27
CONECT   27   28   32   95
CONECT   28   29   30   96
CONECT   29   97
CONECT   30   31   98   99
CONECT   31  100
CONECT   32   33   44  101
CONECT   33   34
CONECT   34   35   42  102
CONECT   35   36
CONECT   36   37   38  103
CONECT   37  104  105  106
CONECT   38   39   40  107
CONECT   39  108
CONECT   40   41   42  109
CONECT   41  110
CONECT   42   43  111
CONECT   43  112
CONECT   44   45   46  113
CONECT   45  114
CONECT   46   47   47  115
CONECT   48   49  116
CONECT   49  117
CONECT   50   51
CONECT   51   52   54  118
CONECT   52   53  119  120
CONECT   53  121
CONECT   54   55   56  122
CONECT   55  123
CONECT   56   57  124
CONECT   57   58
CONECT   58   59   67  125
CONECT   59   60
CONECT   60   61   63  126
CONECT   61   62  127  128
CONECT   62  129
CONECT   63   64   65  130
CONECT   64  131
CONECT   65   66   67  132
CONECT   66  133
CONECT   67   68  134
CONECT   68  135
END
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SMILES for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0002150 (O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose)

InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37?,38-,39-/m0/s1
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Synonyms
ValueSource
O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[O-b-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)]-b-D-galactopyranosyl-(1->4)]-D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-delta-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-beta-delta-galactopyranosyl-(1->4)]-delta-glucoseHMDB
N-[(2S,3R,4R,5S,6R)-5-Hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidateGenerator, HMDB
O-b-D-Glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-glucoseGenerator
O-Β-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-[6-deoxy-α-L-galactopyranosyl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-O-[6-deoxy-α-L-galactopyranosyl-(1->3)]-D-glucoseGenerator, HMDB
Chemical FormulaC39H67NO28
Average Molecular Weight997.9392
Monoisotopic Molecular Weight997.384960565
IUPAC NameN-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number185565-23-5
SMILES
C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37?,38-,39-/m0/s1
InChI KeyRNJJNIREQYKQIV-QDGYNRPDSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-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
  • Cyclohexanol
  • Cyclitol or derivatives
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Dialkyl ether
  • Acetal
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aldehyde
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility111 g/LALOGPS
logP-2.3ALOGPS
logP-11ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)11.38ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area473.15 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity211.16 m³·mol⁻¹ChemAxon
Polarizability94.58 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+277.29730932474
DeepCCS[M-H]-275.64430932474
DeepCCS[M-2H]-309.730932474
DeepCCS[M+Na]+283.45430932474
AllCCS[M+H]+282.232859911
AllCCS[M+H-H2O]+282.932859911
AllCCS[M+NH4]+281.532859911
AllCCS[M+Na]+281.332859911
AllCCS[M-H]-323.832859911
AllCCS[M+Na-2H]-328.932859911
AllCCS[M+HCOO]-334.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 10V, Positive-QTOFsplash10-001i-0000002094-4c438e0335175775be682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 20V, Positive-QTOFsplash10-00m0-0100105191-21f335e4aa9d5dc445f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 40V, Positive-QTOFsplash10-0019-2300119363-0972d29da66a484d6d0b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 10V, Negative-QTOFsplash10-00or-2000002159-f996941be685d03274462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 20V, Negative-QTOFsplash10-02e9-2200016169-cd7a006343bc83a45fd92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 40V, Negative-QTOFsplash10-066r-4512893010-b3a0faa2adb8190ba99a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 10V, Negative-QTOFsplash10-0002-1011001009-1bc12c3b97c359c51c322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 20V, Negative-QTOFsplash10-0002-5900001015-d13e4456b9aaeaf34c952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 40V, Negative-QTOFsplash10-000i-8500029331-2511037f5f5643b38bc62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 10V, Positive-QTOFsplash10-001i-0200001394-92280d99f3603e13f6a92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 20V, Positive-QTOFsplash10-0pc3-1400003971-4ac288b4445e0545d1952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose 40V, Positive-QTOFsplash10-0005-9400011203-f90058fc6ba0f6fc7cd52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022870
KNApSAcK IDNot Available
Chemspider ID17216167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833585
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kunz C, Rudloff S, Hintelmann A, Pohlentz G, Egge H: High-pH anion-exchange chromatography with pulsed amperometric detection and molar response factors of human milk oligosaccharides. J Chromatogr B Biomed Appl. 1996 Oct 25;685(2):211-21. [PubMed:8953162 ]