Untitled Document-4
  Mrv0541 02231220452D          

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M  STY  1   1 SUP
M  SAL   1  2  35  36
M  SBL   1  1  36
M  SMT   1 ^CHO
M  END
> <DATABASE_ID>
BMDB0006598

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O15/c20-2-6-1-9(13(28)15(30)11(6)26)32-18-14(29)10(5-23)33-19(16(18)31)34-17(8(25)4-22)12(27)7(24)3-21/h3,6-20,22-31H,1-2,4-5H2/t6-,7+,8-,9+,10-,11+,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1

> <INCHI_KEY>
DRRWNKCTTZUPPM-FBSSLUAZSA-N

> <FORMULA>
C19H34O15

> <MOLECULAR_WEIGHT>
502.4643

> <EXACT_MASS>
502.189770418

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.578422815087734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.151659057666666

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.901982157386529

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.620298888837898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524726657835055

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
105.91029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoglobotriaose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006598

> <GENERIC_NAME>
Isoglobotriaose

> <SYNONYMS>
alpha-D-Galp-(1-4)-beta-D-Galp-(1-4)-D-Glc; alpha-delta-Galp-(1-4)-beta-delta-Galp-(1-4)-delta-Glc; Globoisotriaose; Isoglobotriaose; Isoglobotriglycosylceramide; O-alpha-D-galactopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-alpha-delta-galactopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose

$$$$