Mrv1652305221920362D          

 66 68  0  0  0  0            999 V2000
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  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB018313

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C1O.CC1OC(OC2C(O)OC(C(O)CO)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C12H22O10/c1-3-5(15)6(16)7(17)12(20-3)22-10-8(18)9(4(14)2-13)21-11(10)19;1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19;1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h2*3-19H,2H2,1H3;3-13,15-20H,2H2,1H3

> <INCHI_KEY>
YSMLPFNDZSPSLQ-UHFFFAOYSA-N

> <FORMULA>
C36H66O30

> <MOLECULAR_WEIGHT>
978.8912

> <EXACT_MASS>
978.363890772

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
31.194583877715946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol; 2-{[5-(1,2-dihydroxyethyl)-2,4-dihydroxyoxolan-3-yl]oxy}-6-methyloxane-3,4,5-triol; 3,4,5,6-tetrahydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexanal

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.6564648969999993

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186939680445345

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.271820510548466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974507017417194

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(1,2-dihydroxyethyl)-2,4-dihydroxyoxolan-3-yl]oxy}-6-methyloxane-3,4,5-triol; 3,4,5,6-tetrahydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexanal; neohesperidose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018313

> <GENERIC_NAME>
2-O-a-L-Fucopyranosyl-D-galactose

$$$$