Mrv0541 05061308352D
30 33 0 0 0 0 999 V2000
4.2295 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 3.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 3.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9347 0.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 2.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 4 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 10 1 0 0 0 0
18 14 1 0 0 0 0
19 8 1 0 0 0 0
20 17 1 0 0 0 0
21 3 1 0 0 0 0
21 5 1 0 0 0 0
21 13 1 0 0 0 0
21 14 1 0 0 0 0
22 7 1 0 0 0 0
23 11 2 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 19 2 0 0 0 0
28 12 1 0 0 0 0
28 20 1 0 0 0 0
29 13 1 0 0 0 0
29 20 1 0 0 0 0
30 18 1 0 0 0 0
30 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014312
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3
> <INCHI_KEY>
ZNBJBJUEJZNPLD-UHFFFAOYSA-N
> <FORMULA>
C21H32O9
> <MOLECULAR_WEIGHT>
428.4734
> <EXACT_MASS>
428.204632622
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
44.8578394589492
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydronaphtho[1,2-b]furan-2,8-dione
> <ALOGPS_LOGP>
-0.36
> <JCHEM_LOGP>
-0.12706963733333354
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.200068733741922
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210530307000356
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454267677
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
100.98159999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.79e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-naphtho[1,2-b]furan-2,8-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014312
> <GENERIC_NAME>
Taraxacolide 1-O-b-D-glucopyranoside
$$$$