Mrv0541 05061308192D
30 32 0 0 0 0 999 V2000
5.0298 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9037 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 2.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0233 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3602 -2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8830 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5917 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 -0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7776 -1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3146 -4.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 -3.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6971 -2.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 -0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 0.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -1.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -2.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
10 1 1 0 0 0 0
10 4 1 0 0 0 0
10 8 2 0 0 0 0
11 2 2 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 11 1 0 0 0 0
14 8 1 0 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 18 1 0 0 0 0
22 9 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 19 2 0 0 0 0
27 20 2 0 0 0 0
28 14 1 0 0 0 0
28 19 1 0 0 0 0
29 15 1 0 0 0 0
29 21 1 0 0 0 0
30 20 1 0 0 0 0
30 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013909
> <DATABASE_NAME>
foodb
> <SMILES>
C\C1=C\C2OC(=O)C(=C)C2CC\C(=C/CC1)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+
> <INCHI_KEY>
SIOXYUXOHTZOOM-INAGUISBSA-N
> <FORMULA>
C21H28O9
> <MOLECULAR_WEIGHT>
424.4416
> <EXACT_MASS>
424.173332494
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
43.24060069671402
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
> <ALOGPS_LOGP>
-0.02
> <JCHEM_LOGP>
0.9731244856666676
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.194438902169743
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195723010853209
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228982016
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
104.09479999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013909
> <GENERIC_NAME>
Taraxinic acid glucosyl ester
$$$$