Mrv0541 02231220442D          

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   16.2667   -7.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2515   -6.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6804   -5.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9660   -4.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3937   -7.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2667   -8.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2667  -10.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5521  -10.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9811  -10.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9811   -9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3937   -6.9070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1081   -8.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1081   -6.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8226   -7.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8226   -5.2569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8377  -10.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8226   -4.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9449   -9.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006581

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22?,23-,25+/m0/s1

> <INCHI_KEY>
HUNVSYPDCXFGLB-KROWHOKKSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.603

> <EXACT_MASS>
674.238177172

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.5483610620214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.3936440039999995

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.200804627009248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647811681996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
343.94999999999993

> <JCHEM_REFRACTIVITY>
139.70929999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006581

> <GENERIC_NAME>
3-Sialyl-N-acetyllactosamine

> <SYNONYMS>
3-Sialyl-N-acetyllactosamine; NeuAc(a2-3)Gal(b1-4)GlcNAc; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-delta-Glucose

$$$$