Mrv0541 02241210032D          

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   -3.5454    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024447

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3

> <INCHI_KEY>
OKNPZRJNRSGKME-UHFFFAOYSA-N

> <FORMULA>
C21H36O10

> <MOLECULAR_WEIGHT>
448.5045

> <EXACT_MASS>
448.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54391503695339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2638438966666661

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46152661474207

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927606940208701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
109.07069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
xi-Linalool 3-[arabinosyl-(1->6)-glucoside]

> <CAS>
84543-11-3

> <SYNONYMS>
L-Linalool 3-[xylosyl-(1->6)-glucoside]

$$$$