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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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>
FDB111738
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB111738
> <GENERIC_NAME>
alpha-CEHC glucuronide
$$$$