Mrv0541 02231218552D          
 
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M  END
> <DATABASE_ID>
BMDB0001081

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
RPSBVJXBTXEJJG-LURNZOHQSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.603

> <EXACT_MASS>
674.238177172

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.23061981105008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-7.3936440039999995

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.461243694350273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339777975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326128600579475

> <JCHEM_POLAR_SURFACE_AREA>
343.94999999999993

> <JCHEM_REFRACTIVITY>
139.70929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-sialyllactosamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001081

> <GENERIC_NAME>
(N-acetylneuraminosyl(a2-6)lactosamine)

> <SYNONYMS>
(N-acetylneuraminosyl(alpha2-6)lactosamine); 6'-Sialyllactosamine; a-N-Acetylneuraminyl-2,6-b-D-galactosyl-1,4-N-acetyl-b-D-glucosamine; alpha-N-acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine; alpha-N-acetylneuraminyl-2,6-beta-delta-galactosyl-1,4-N-acetyl-beta-delta-glucosamine; NeuAcalpha2,6Galbeta1,4GlcNAc; O-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-Glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-Glucopyranose

$$$$