NP-MRD: Showing NP-Card for n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid (NP0290894)

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Record Information

Version

2.0

Created at

2022-09-09 21:46:49 UTC

Updated at

2022-09-09 21:46:49 UTC

NP-MRD ID

NP0290894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Description

Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc, also known as a-L-rha-(1->2)-a-L-rha-(1->3)-a-L-rha-(1->3)-b-D-glcnac or (glcnac)1 (lrha)3, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid is found in Shigella flexneri. Based on a literature review very few articles have been published on alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223462D          

 45 48  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 22 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
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   -4.6085   -1.1763    1.8173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0348   -1.0049    2.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7504   -2.1848    2.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3614   -0.0367   -4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2361   -0.3244    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -1.2912    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3248   -1.7296    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7773   -3.8783    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1549   -2.2219   -1.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2083    2.4596   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7375    0.5906   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.6507   -2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4403    1.0702   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 36  1  0
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M  END


  Mrv1652309092223462D          

 45 48  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 22 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0290894

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
UTJMWWBYJZRONA-KZLWEHJKSA-N

> <FORMULA>
C26H45NO18

> <MOLECULAR_WEIGHT>
659.635

> <EXACT_MASS>
659.263663613

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21737511414034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-4-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_LOGP>
-4.572747321666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.517228137162432

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5943911161880795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619050789206243

> <JCHEM_POLAR_SURFACE_AREA>
299.5

> <JCHEM_REFRACTIVITY>
140.15520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-4-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42                                                            
CONECT   44   22   16   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(GlcNAc)1 (lrha)3	ChEBI
6-Deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	ChEBI
alpha-L-Rha-(1->2)-alpha-L-rha-(1->3)-alpha-L-rha-(1->3)-beta-D-glcnac	ChEBI
alpha-L-Rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine	ChEBI
6-Deoxy-a-L-mannopyranosyl-(1->2)-6-deoxy-a-L-mannopyranosyl-(1->3)-6-deoxy-a-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-b-D-glucopyranose	Generator
6-Deoxy-α-L-mannopyranosyl-(1->2)-6-deoxy-α-L-mannopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-β-D-glucopyranose	Generator
a-L-Rha-(1->2)-a-L-rha-(1->3)-a-L-rha-(1->3)-b-D-glcnac	Generator
Α-L-rha-(1->2)-α-L-rha-(1->3)-α-L-rha-(1->3)-β-D-glcnac	Generator
a-L-Rhamnosyl-(1->2)-a-L-rhamnosyl-(1->3)-a-L-rhamnosyl-(1->3)-N-acetyl-b-D-glucosamine	Generator
Α-L-rhamnosyl-(1->2)-α-L-rhamnosyl-(1->3)-α-L-rhamnosyl-(1->3)-N-acetyl-β-D-glucosamine	Generator
a-L-Rhap-(1->2)-a-L-rhap-(1->3)-a-L-rhap-(1->3)-b-D-glcpnac	Generator
Α-L-rhap-(1->2)-α-L-rhap-(1->3)-α-L-rhap-(1->3)-β-D-glcpnac	Generator

Chemical Formula

C₂₆H₄₅NO₁₈

Average Mass

659.6350 Da

Monoisotopic Mass

659.26366 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-4-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1

InChI Key

UTJMWWBYJZRONA-KZLWEHJKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Shigella flexneri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide
Acylaminosugar
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Primary alcohol
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

amino tetrasaccharide (CHEBI:61601 )
glucosamine oligosaccharide (CHEBI:61601 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-4.6	ChemAxon
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	299.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	140.16 m³·mol⁻¹	ChemAxon
Polarizability	64.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45266803

PDB ID

Not Available

ChEBI ID

61601

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid (NP0290894)

MOL for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D MOL for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D SDF for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D-SDF for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

PDB for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D PDB for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

SMILES for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

INCHI for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

Structure for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D Structure for NP0290894 (n-[(2r,3r,4r,5s,6r)-4-{[(2s,3r,4r,5s,6s)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)