Mrv0541 02271201342D          
 
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   18.5028  -10.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8090   -9.3736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0377   -9.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.8124   -8.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.7749   -9.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3003  -10.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9769   -8.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5452   -8.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041676

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

> <INCHI_KEY>
YKRGDOXKVOZESV-WRJNSLSBSA-N

> <FORMULA>
C23H28O11

> <MOLECULAR_WEIGHT>
480.4618

> <EXACT_MASS>
480.163161738

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3015580375321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.38654997533333335

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303441530098059

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543815901629918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836893347306

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
109.30369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paeoniflorin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Paeoniflorin

> <CAS>
23180-57-6

> <TYPES>
PFAS; Phytotoxin

$$$$