Mrv0541 02241209142D
46 52 0 0 0 0 999 V2000
-1.2135 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 -2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6087 -0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2772 2.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7886 2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 -2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 0.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 2.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 1.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 46 1 0 0 0 0
40 41 1 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015163
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3
> <INCHI_KEY>
MNZAIHQSWNCDQA-UHFFFAOYSA-N
> <FORMULA>
C34H52O12
> <MOLECULAR_WEIGHT>
652.7695
> <EXACT_MASS>
652.345877128
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
70.23399282594673
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
1.2029282043333351
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.127565759512233
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18263129294785
> <JCHEM_PKA_STRONGEST_BASIC>
0.24220689832867448
> <JCHEM_POLAR_SURFACE_AREA>
184.6
> <JCHEM_REFRACTIVITY>
160.961
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015163
> <GENERIC_NAME>
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside]
$$$$