NP-MRD: Showing NP-Card for (2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (NP0241933)

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Record Information

Version

2.0

Created at

2022-09-07 02:07:35 UTC

Updated at

2022-09-07 02:07:36 UTC

NP-MRD ID

NP0241933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description

Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp, also known as a-neu5ac-(2->6)-b-D-gal-(1->4)-b-D-GLC or 6'-sialyllactose, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. (2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is found in Ailuropoda melanoleuca. Based on a literature review a small amount of articles have been published on alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204072D          

 43 45  0  0  1  0            999 V2000
    6.7124   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7124   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8138    0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9690    1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3118    1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939    1.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4064    0.9104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9367    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7492    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583   -0.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4404   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8155   -0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636    0.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2512    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7474    3.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    2.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1225    3.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0619    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8545   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.8748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    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
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 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
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 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
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 31 32  1  6  0  0  0
  9 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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    4.9845    2.3104   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    1.2907    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    0.7893    0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7389    1.7835    1.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    3.0043    0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.1813    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -0.2685    1.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1611   -0.7698    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9028   -1.1577   -2.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7056   -0.7487   -1.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3391   -1.0449    1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3999   -1.6853   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -0.4830   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
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 31 12  1  0
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 35 74  1  0
M  END


  Mrv1652309072204072D          

 43 45  0  0  1  0            999 V2000
    6.7124   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7124   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8138    0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9690    1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3118    1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939    1.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4064    0.9104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9367    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7492    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583   -0.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4404   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8155   -0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636    0.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2512    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7474    3.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    2.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1225    3.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0619    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8545   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.8748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 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  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241933

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1

> <INCHI_KEY>
TYALNJQZQRNQNQ-JLYOMPFMSA-N

> <FORMULA>
C23H39NO19

> <MOLECULAR_WEIGHT>
633.553

> <EXACT_MASS>
633.21162804

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.89791797252258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-6.65294957711199

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.619051917197425

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.928307376853829

> <JCHEM_PKA_STRONGEST_BASIC>
1.9732984382869954

> <JCHEM_POLAR_SURFACE_AREA>
338.57000000000005

> <JCHEM_REFRACTIVITY>
129.1297

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.530  -3.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.196  -4.713   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.196  -6.253   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.862  -3.943   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.862  -2.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.530  -2.403   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.196  -0.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.862   0.677   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.852   1.857   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.369   1.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.359   2.769   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.875   2.502   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.865   3.681   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.382   3.414   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.909   1.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.425   1.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.415   2.879   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.932   2.612   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.952   0.252   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.962  -0.927   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.489  -2.375   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.445  -0.660   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.456  -1.840   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.919   0.787   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.402   1.055   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.339   5.129   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.329   6.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.822   5.396   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.295   6.843   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.832   4.216   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.316   4.484   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.873   1.857   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.399   3.304   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.356   1.589   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.529  -0.093   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.529  -1.633   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.195  -2.403   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.195  -3.943   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.861  -1.633   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.528  -2.403   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.861  -0.093   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.528   0.677   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   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   33   36                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   32                                                  
CONECT   32   31                                                            
CONECT   33    9   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    9   37                                                       
CONECT   37   36    5   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
6'-Sialyllactose	ChEBI
6'-SL	ChEBI
alpha-D-N-Acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucose	ChEBI
alpha-Neu5ac-(2->6)-beta-D-gal-(1->4)-beta-D-GLC	ChEBI
Neu5acalpha2-6galbeta1-4glcbeta	ChEBI
Neu5nacalpha2->6lactose	ChEBI
a-D-N-Acetylneuraminyl-(2->6)-b-D-galactosyl-(1->4)-b-D-glucose	Generator
Α-D-N-acetylneuraminyl-(2->6)-β-D-galactosyl-(1->4)-β-D-glucose	Generator
a-Neu5ac-(2->6)-b-D-gal-(1->4)-b-D-GLC	Generator
Α-neu5ac-(2->6)-β-D-gal-(1->4)-β-D-GLC	Generator
a-Neup5ac-(2->6)-b-D-galp-(1->4)-b-D-GLCP	Generator
Α-neup5ac-(2->6)-β-D-galp-(1->4)-β-D-GLCP	Generator

Chemical Formula

C₂₃H₃₉NO₁₉

Average Mass

633.5530 Da

Monoisotopic Mass

633.21163 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1

InChI Key

TYALNJQZQRNQNQ-JLYOMPFMSA-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
Ailuropoda melanoleuca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

N-acylneuraminic acid
Neuraminic acid
C-glucuronide
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Pyran
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Primary alcohol
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

amino trisaccharide (CHEBI:71943 )

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

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

28533722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44611588

PDB ID

Not Available

ChEBI ID

71943

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (NP0241933)

MOL for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

3D MOL for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

3D SDF for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

3D-SDF for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

PDB for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

3D PDB for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

SMILES for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

INCHI for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

Structure for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)

3D Structure for NP0241933 ((2r,4s,5r,6r)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid)