Mrv0541 05061308092D
56 62 0 0 0 0 999 V2000
0.0436 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0720 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 5.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7466 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 4.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7819 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 4.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 4.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 4.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 3.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 6.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4428 -4.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 4.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 4.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 5.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6849 3.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -1.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 4.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8878 -0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 4.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0857 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 3.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 3.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
16 1 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 5 1 0 0 0 0
21 6 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 19 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
35 2 1 0 0 0 0
35 7 1 0 0 0 0
35 20 1 0 0 0 0
35 21 1 0 0 0 0
36 3 1 0 0 0 0
36 8 1 0 0 0 0
36 20 1 0 0 0 0
36 34 1 0 0 0 0
37 9 1 0 0 0 0
37 11 1 0 0 0 0
37 15 1 0 0 0 0
37 21 1 0 0 0 0
38 10 1 0 0 0 0
38 15 1 0 0 0 0
38 16 1 0 0 0 0
39 12 1 0 0 0 0
40 13 1 0 0 0 0
41 14 1 0 0 0 0
42 22 1 0 0 0 0
43 23 1 0 0 0 0
44 24 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 34 2 0 0 0 0
51 17 1 0 0 0 0
51 31 1 0 0 0 0
52 18 1 0 0 0 0
52 32 1 0 0 0 0
53 19 1 0 0 0 0
53 33 1 0 0 0 0
54 30 1 0 0 0 0
54 31 1 0 0 0 0
55 32 1 0 0 0 0
55 34 1 0 0 0 0
56 33 1 0 0 0 0
56 38 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013538
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3
> <INCHI_KEY>
UEDUENGHJMELGK-UHFFFAOYSA-N
> <FORMULA>
C38H60O18
> <MOLECULAR_WEIGHT>
804.8722
> <EXACT_MASS>
804.377965116
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
83.94901520255601
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
> <ALOGPS_LOGP>
-1.20
> <JCHEM_LOGP>
-2.161208385333333
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.308191996873678
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841073042119964
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536793
> <JCHEM_POLAR_SURFACE_AREA>
294.98
> <JCHEM_REFRACTIVITY>
186.14950000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stevioside
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013538
> <GENERIC_NAME>
Stevioside
$$$$