Mrv0541 02231220452D          

 43 44  0  0  1  0            999 V2000
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   12.5189   -7.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8689   -7.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064   -6.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0912   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5340   -9.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3767   -3.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3767   -5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353  -10.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8057   -5.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622   -2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064  -10.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2334   -3.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064   -8.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1064   -9.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3918   -9.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8208   -9.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2334   -7.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8208   -8.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9478   -7.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2334   -6.2478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6775   -9.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6622   -7.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9478   -5.8353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9629   -9.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6939   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3767   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2485   -9.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622   -3.7728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3767   -5.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9478   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006607

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@@H]2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N2O18/c1-7(30)25-13-9(31)2-23(22(38)39,42-19(13)15(35)10(32)4-27)43-20-16(36)12(6-29)40-21(17(20)37)41-18(11(33)5-28)14(34)8(24)3-26/h3,8-21,27-29,31-37H,2,4-6,24H2,1H3,(H,25,30)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19?,20-,21-,23-/m0/s1

> <INCHI_KEY>
MKNNYTWMAUAKMA-FRLIKFETSA-N

> <FORMULA>
C23H40N2O18

> <MOLECULAR_WEIGHT>
632.5663

> <EXACT_MASS>
632.227612486

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97566619414229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-10.113091384356675

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05855639007434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.537854356784232

> <JCHEM_PKA_STRONGEST_BASIC>
7.157525326494104

> <JCHEM_POLAR_SURFACE_AREA>
348.7099999999999

> <JCHEM_REFRACTIVITY>
131.68769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006607

> <GENERIC_NAME>
3'-Sialyllactosamine

> <SYNONYMS>
3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose

$$$$