Mrv0541 05061310252D          

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M  END
> <DATABASE_ID>
CHEM031754

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+

> <INCHI_KEY>
ZXXHJOWBIQIEDP-FKHFMQJFSA-N

> <FORMULA>
C23H31NO14S3

> <MOLECULAR_WEIGHT>
641.686

> <EXACT_MASS>
641.090666775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74721951361508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-2.200231730566176

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288467286432239

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.805741046526257

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5010358639332858

> <JCHEM_POLAR_SURFACE_AREA>
227.93999999999994

> <JCHEM_REFRACTIVITY>
148.22489999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Sinapoylglucoraphenin

> <CAS>
76653-80-0

$$$$