Mrv0541 02231218462D          

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M  END
> <DATABASE_ID>
BMDB0000825

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
OIZGSVFYNBZVIK-FHHHURIISA-N

> <FORMULA>
C23H39NO19

> <MOLECULAR_WEIGHT>
633.5511

> <EXACT_MASS>
633.211628071

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65863622512006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-7.741430155333334

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.607945831939128

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864782313774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
342.91999999999996

> <JCHEM_REFRACTIVITY>
130.03019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}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>
BMDB0000825

> <GENERIC_NAME>
3'-Sialyllactose

> <SYNONYMS>
(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; a2,3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-acetylneuraminoyllactose

$$$$