Mrv0541 02231220432D          

 57 59  0  0  1  0            999 V2000
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   17.6687   -6.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006565

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1

> <INCHI_KEY>
LAQPKDLYOBZWBT-NYLDSJSYSA-N

> <FORMULA>
C31H52N2O23

> <MOLECULAR_WEIGHT>
820.7442

> <EXACT_MASS>
820.29608598

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50852917224242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-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>
-2.69

> <JCHEM_LOGP>
-8.753391028

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.287260544111641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781508183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803401193247

> <JCHEM_POLAR_SURFACE_AREA>
410.7099999999999

> <JCHEM_REFRACTIVITY>
172.00109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sialyl-lewis X

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006565

> <GENERIC_NAME>
Sialyl-Lewis X

> <SYNONYMS>
3'-Sialyl-Lewis X; 3'-Sialyl-Lewis-X tetrasaccharide; 3'-SLeX; a-NeuNAc-(2>3)-b-D-Gal-(1>4)(a-L-Fuc-[1>3])-D-GlcNAc; alpha-NeuNAc-(2>3)-beta-delta-Gal-(1>4)(a-L-Fuc-[1>3])-delta-GlcNAc; Sialyl lex tri; SLEX; SSEA 1

$$$$