Mrv1652304062013172D          

 32 34  0  0  0  0            999 V2000
 9999.655410001.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228210000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2282 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798810001.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.084210001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.513510001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3675 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.367510000.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6554 9998.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.507410000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.223110000.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.652410000.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710001.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5074 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798210000.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.083710000.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0837 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7982 9998.9706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5127 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.512710000.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.081410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366910000.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3669 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0814 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7959 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.795910000.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.655710000.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.941110000.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9411 9999.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6556 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32 10  1  0  0  0  0
  1 29  1  0  0  0  0
 28 16  1  1  0  0  0
 28 11  1  0  0  0  0
 24 29  2  0  0  0  0
 32 25  2  0  0  0  0
 20  7  1  6  0  0  0
 19  8  1  1  0  0  0
 18  9  1  6  0  0  0
 17  4  1  1  0  0  0
 21  3  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096233

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1

> <INCHI_KEY>
MWDYOFPRWKTECC-XOIOWARXSA-N

> <FORMULA>
C22H30O10

> <MOLECULAR_WEIGHT>
454.472

> <EXACT_MASS>
454.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50808629734784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.9329380006666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.418394035014947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37388458075618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270164347736

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
109.39549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096233

> <GENERIC_NAME>
alpha-CEHC glucuronide

$$$$