Mrv0541 02241211332D
63 70 0 0 0 0 999 V2000
-2.5629 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 3.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 3.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 1.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1354 -0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1354 -0.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -2.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 -1.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -2.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -3.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 -2.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 -1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -2.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 -2.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 -1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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21 22 1 0 0 0 0
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27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
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48 52 1 0 0 0 0
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55 60 1 0 0 0 0
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59 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021509
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3
> <INCHI_KEY>
MQHCVIYZFLPTOJ-UHFFFAOYSA-N
> <FORMULA>
C45H74O18
> <MOLECULAR_WEIGHT>
903.0583
> <EXACT_MASS>
902.487515564
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
95.87139975832305
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
0.07778184300000396
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.212130431662226
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77125377945412
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662125439
> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996
> <JCHEM_REFRACTIVITY>
217.97530000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021509
> <GENERIC_NAME>
Torvoside F
$$$$