NP-MRD: Showing NP-Card for Disialyllacto-N-hexaose I (NP0087596)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:01 UTC

Updated at

2022-05-11 16:54:01 UTC

NP-MRD ID

NP0087596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disialyllacto-N-hexaose I

Description

Disialyllacto-N-hexaose I, also known as DSLNH-I, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Disialyllacto-N-hexaose I is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220482D          

113119  0  0  0  0            999 V2000
   15.0705  -21.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -18.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3724  -22.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138  -20.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -16.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -17.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0716  -15.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705  -19.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -22.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2290  -24.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -19.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0868  -23.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0716  -13.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573  -12.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0716  -10.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862  -16.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -14.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573  -17.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199   -8.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2787   -6.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5145  -22.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3804   -7.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205  -21.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5006  -11.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -21.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -20.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0716  -18.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4468   -9.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0856  -23.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9430   -7.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8825   -8.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6045   -5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -11.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -4.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0868  -24.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849  -16.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -17.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862  -14.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0054   -7.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6626   -8.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9296  -15.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -11.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -13.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076   -5.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7477   -4.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3586  -16.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -24.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -17.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5006  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3405   -4.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9434  -23.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9434  -22.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -22.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -23.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849  -21.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138  -18.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849  -20.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -19.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -21.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2290  -23.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -18.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283  -17.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3724  -23.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138  -21.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -16.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -18.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -15.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573  -14.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5145  -23.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2455  -21.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0716  -11.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862  -12.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3573  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896   -9.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   -8.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9771   -9.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000  -23.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1973   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   -5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2253   -7.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6949   -8.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9108   -6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8293   -5.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6860   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3724  -25.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5681   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5006  -16.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6427  -11.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900   -5.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5006  -15.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147   -5.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1929   -7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3724  -25.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138  -16.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -12.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9296  -16.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2151  -14.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828   -4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1158   -4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9296  -12.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6441  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2591   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  2 60  1  0  0  0  0
  3 54  1  0  0  0  0
  3 65  1  0  0  0  0
  4 60  1  0  0  0  0
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  5 64  1  0  0  0  0
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  8 59  1  0  0  0  0
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 13 78  1  0  0  0  0
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 18 70  1  0  0  0  0
 19 83  1  0  0  0  0
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 23 74  1  0  0  0  0
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M  END

     RDKit          3D

215221  0  0  0  0  0  0  0  0999 V2000
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    3.5100    0.3666    8.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0087596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1C(O)OC(CC1C(O)C(O)CO)(OC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(COC4OC(CO)C(OC5OC(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)C2NC(C)=O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)

> <INCHI_KEY>
UUZWLWYXBNTJDG-UHFFFAOYSA-N

> <FORMULA>
C62H102N4O47

> <MOLECULAR_WEIGHT>
1655.4719

> <EXACT_MASS>
1654.571436518

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
155.82782319664673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-17.858462369999998

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.182900960653818

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5805593836815786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.95452978163127

> <JCHEM_POLAR_SURFACE_AREA>
822.8100000000005

> <JCHEM_REFRACTIVITY>
342.7322999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      28.132 -39.978   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.799 -35.358   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.695 -42.082   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.132 -37.668   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.466 -30.738   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.800 -33.048   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      37.467 -28.428   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      28.132 -36.898   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      30.799 -41.518   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.694 -45.932   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.466 -36.898   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.029 -44.392   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      37.467 -25.348   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.134 -23.038   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.467 -19.188   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.801 -30.738   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.466 -27.658   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.134 -32.278   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      37.930 -16.561   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.720 -12.032   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.360 -42.082   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      39.910 -14.202   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.052 -39.978   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      40.134 -20.728   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.800 -39.208   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      27.362 -38.644   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      37.467 -34.588   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      34.434 -18.653   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.693 -43.622   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.360 -13.399   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.381 -15.759   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      44.062 -10.452   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      33.466 -21.498   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.076  -8.009   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.029 -45.932   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      29.465 -29.968   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      41.468 -32.278   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.801 -27.658   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      37.094 -11.569   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      42.943 -14.736   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      40.437 -15.649   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      42.802 -28.428   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      41.468 -21.498   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      41.468 -26.118   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      34.734  -9.589   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      44.329  -8.935   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      45.469 -29.968   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      27.362 -45.932   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      30.799 -32.278   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      40.134 -23.808   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      41.702  -8.472   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      26.028 -43.622   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.028 -42.082   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.362 -41.312   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.362 -44.392   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.465 -39.208   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.132 -34.588   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.132 -33.048   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.465 -37.668   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.799 -36.898   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.799 -39.978   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.694 -44.392   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.466 -35.358   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.466 -32.278   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.695 -43.622   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.132 -39.208   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      34.800 -29.968   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.800 -34.588   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.800 -28.428   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      36.134 -30.738   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      36.134 -27.658   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      23.360 -43.622   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      37.467 -29.968   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      26.592 -39.978   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      37.467 -20.728   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      38.801 -23.038   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      38.801 -21.498   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      37.467 -23.808   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      33.466 -39.978   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      36.134 -26.118   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      36.134 -35.358   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.134 -21.498   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.941 -17.741   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      37.404 -15.114   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      35.424 -17.473   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.027 -44.392   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      41.435  -9.989   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      39.988 -10.515   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      35.887 -14.847   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      34.897 -16.026   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.900 -13.022   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      42.615 -10.979   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      42.347 -12.495   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      28.695 -46.702   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      38.394 -13.934   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      40.134 -29.968   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      34.800 -20.728   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      30.799 -30.738   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      38.808  -9.526   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      41.468 -30.738   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      40.134 -28.428   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      37.361 -10.052   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      41.427 -14.469   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      28.695 -48.242   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      32.132 -29.968   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      41.468 -23.038   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      42.802 -29.968   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      41.468 -27.658   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      36.181  -9.062   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      43.149  -7.945   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      42.802 -23.808   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      44.136 -30.738   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      43.417  -6.429   0.000  0.00  0.00           C+0
CONECT    1   54   56                                                       
CONECT    2   57   60                                                       
CONECT    3   54   65                                                       
CONECT    4   60   66                                                       
CONECT    5   64   67                                                       
CONECT    6   64   68                                                       
CONECT    7   71   73                                                       
CONECT    8   59                                                            
CONECT    9   61                                                            
CONECT   10   62                                                            
CONECT   11   63                                                            
CONECT   12   65                                                            
CONECT   13   78   80                                                       
CONECT   14   78   82                                                       
CONECT   15   75   83                                                       
CONECT   16   73   96                                                       
CONECT   17   69                                                            
CONECT   18   70                                                            
CONECT   19   83   84                                                       
CONECT   20   88   91                                                       
CONECT   21   72                                                            
CONECT   22   91   95                                                       
CONECT   23   74                                                            
CONECT   24   77                                                            
CONECT   25   79                                                            
CONECT   26   74                                                            
CONECT   27   81                                                            
CONECT   28   85                                                            
CONECT   29   86                                                            
CONECT   30   89                                                            
CONECT   31   90                                                            
CONECT   32   92                                                            
CONECT   33   97                                                            
CONECT   34   99                                                            
CONECT   35   94                                                            
CONECT   36   98                                                            
CONECT   37  100                                                            
CONECT   38  101                                                            
CONECT   39  102                                                            
CONECT   40  103                                                            
CONECT   41  103                                                            
CONECT   42  107                                                            
CONECT   43  106                                                            
CONECT   44  108                                                            
CONECT   45  109                                                            
CONECT   46  110                                                            
CONECT   47  112                                                            
CONECT   48   55   94                                                       
CONECT   49   58   98                                                       
CONECT   50   76  106                                                       
CONECT   51   87  110                                                       
CONECT   52   53   55   62                                                  
CONECT   53   52   54                                                       
CONECT   54    1    3   53   74                                             
CONECT   55   48   52   65                                                  
CONECT   56    1   59   61                                                  
CONECT   57    2   58   63                                                  
CONECT   58   49   57   64                                                  
CONECT   59    8   56   60                                                  
CONECT   60    2    4   59                                                  
CONECT   61    9   56   66                                                  
CONECT   62   10   52   72                                                  
CONECT   63   11   57   68                                                  
CONECT   64    5    6   58                                                  
CONECT   65    3   12   55                                                  
CONECT   66    4   61   79                                                  
CONECT   67    5   69   70                                                  
CONECT   68    6   63   81                                                  
CONECT   69   17   67   71                                                  
CONECT   70   18   67   73                                                  
CONECT   71    7   69   80                                                  
CONECT   72   21   62   86                                                  
CONECT   73    7   16   70                                                  
CONECT   74   23   26   54                                                  
CONECT   75   15   77   82                                                  
CONECT   76   50   77   78                                                  
CONECT   77   24   75   76                                                  
CONECT   78   13   14   76                                                  
CONECT   79   25   66                                                       
CONECT   80   13   71                                                       
CONECT   81   27   68                                                       
CONECT   82   14   75   97                                                  
CONECT   83   15   19   85                                                  
CONECT   84   19   89   95                                                  
CONECT   85   28   83   90                                                  
CONECT   86   29   72                                                       
CONECT   87   51   88   92                                                  
CONECT   88   20   87   99                                                  
CONECT   89   30   84   90                                                  
CONECT   90   31   85   89                                                  
CONECT   91   20   22   93  103                                             
CONECT   92   32   87   93                                                  
CONECT   93   91   92                                                       
CONECT   94   35   48  104                                                  
CONECT   95   22   84                                                       
CONECT   96   16  100  101                                                  
CONECT   97   33   82                                                       
CONECT   98   36   49  105                                                  
CONECT   99   34   88  102                                                  
CONECT  100   37   96  107                                                  
CONECT  101   38   96  108                                                  
CONECT  102   39   99  109                                                  
CONECT  103   40   41   91                                                  
CONECT  104   94                                                            
CONECT  105   98                                                            
CONECT  106   43   50  111                                                  
CONECT  107   42  100  112                                                  
CONECT  108   44  101                                                       
CONECT  109   45  102                                                       
CONECT  110   46   51  113                                                  
CONECT  111  106                                                            
CONECT  112   47  107                                                       
CONECT  113  110                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  238    0
END

View in JSmol

Synonyms

Value	Source
DSLNH-I	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
2-({2-[(2-{[2-({[5-({6-[({2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	HMDB

Chemical Formula

C₆₂H₁₀₂N₄O₄₇

Average Mass

1655.4719 Da

Monoisotopic Mass

1654.57144 Da

IUPAC Name

2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(CC1C(O)C(O)CO)(OC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(COC4OC(CO)C(OC5OC(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)C2NC(C)=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)

InChI Key

UUZWLWYXBNTJDG-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Oligosaccharide
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Beta-hydroxy aldehyde
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Hemiacetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aldehyde
Organic nitrogen compound
Organopnictogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-2.3	ALOGPS
logP	-18	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	47	ChemAxon
Hydrogen Donor Count	30	ChemAxon
Polar Surface Area	822.81 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	342.73 m³·mol⁻¹	ChemAxon
Polarizability	155.83 Å³	ChemAxon
Number of Rings	7	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

HMDB0006681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024025

KNApSAcK ID

Not Available

Chemspider ID

17216403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Disialyllacto-N-hexaose I (NP0087596)

MOL for NP0087596 (Disialyllacto-N-hexaose I)

3D MOL for NP0087596 (Disialyllacto-N-hexaose I)

3D SDF for NP0087596 (Disialyllacto-N-hexaose I)

3D-SDF for NP0087596 (Disialyllacto-N-hexaose I)

PDB for NP0087596 (Disialyllacto-N-hexaose I)

3D PDB for NP0087596 (Disialyllacto-N-hexaose I)

SMILES for NP0087596 (Disialyllacto-N-hexaose I)

INCHI for NP0087596 (Disialyllacto-N-hexaose I)

Structure for NP0087596 (Disialyllacto-N-hexaose I)

3D Structure for NP0087596 (Disialyllacto-N-hexaose I)