Mrv0541 05061311142D          

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M  END
> <DATABASE_ID>
HMDB0039553

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+

> <INCHI_KEY>
OZHKUJVWCFTHRG-IDXRHMDNSA-N

> <FORMULA>
C32H56O13

> <MOLECULAR_WEIGHT>
648.7792

> <EXACT_MASS>
648.372091878

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
70.65482118729133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.2848109006666647

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428368238547744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908244518626116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083852137968

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
164.98600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0039553

> <GENERIC_NAME>
Lyciumoside III

> <SYNONYMS>
Lyciumoside III

$$$$