Mrv0541 05061308042D          

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M  END
> <DATABASE_ID>
HMDB0034773

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO12/c1-34-17-9-12(3-5-14(17)28)4-6-19(30)38-24-22(33)21(32)18(11-27)37-25(24)36-16-10-15(29)23(35-2)20(31)13(16)7-8-26/h3-7,9,15-16,18,20-25,27-29,31-33H,10-11H2,1-2H3/b6-4+,13-7-

> <INCHI_KEY>
KZBHGKPXLHDZDW-VKIZFATHSA-N

> <FORMULA>
C25H31NO12

> <MOLECULAR_WEIGHT>
537.5131

> <EXACT_MASS>
537.184625461

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.58499115700869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.9817391806666648

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.59939001494537

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866909272492725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810843315871267

> <JCHEM_POLAR_SURFACE_AREA>
208.38999999999996

> <JCHEM_REFRACTIVITY>
129.11369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0034773

> <GENERIC_NAME>
4-Demethylsimmondsin 2'-(E)-ferulate

$$$$