Mrv0541 05061309122D
75 84 0 0 0 0 999 V2000
-0.5509 3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6913 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0239 11.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0032 5.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 7.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9377 8.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 4.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 4.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3080 8.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1446 4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4772 10.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5499 6.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2555 6.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8546 9.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3008 10.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9202 7.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7541 10.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5324 5.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0310 9.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3838 9.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1621 5.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0791 6.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4669 8.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6432 8.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6607 8.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3385 5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 9.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2730 7.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 4.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2002 11.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8268 5.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1724 7.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7847 6.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2277 2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1316 8.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2249 10.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6711 11.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7438 7.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5777 10.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3560 5.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0694 10.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1557 9.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6154 4.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1141 8.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 4.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9682 4.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1069 10.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7263 6.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8852 5.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4494 7.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8371 8.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1899 8.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
17 1 1 0 0 0 0
17 5 1 0 0 0 0
17 15 1 0 0 0 0
18 2 1 0 0 0 0
19 7 1 0 0 0 0
20 10 1 0 0 0 0
20 19 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 9 1 0 0 0 0
23 7 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 16 1 0 0 0 0
26 9 1 0 0 0 0
26 24 1 0 0 0 0
27 8 1 0 0 0 0
28 12 1 0 0 0 0
29 13 1 0 0 0 0
30 14 1 0 0 0 0
31 10 1 0 0 0 0
32 18 1 0 0 0 0
32 27 1 0 0 0 0
33 25 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 34 1 0 0 0 0
38 33 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 30 1 0 0 0 0
41 37 1 0 0 0 0
42 35 1 0 0 0 0
43 42 1 0 0 0 0
44 38 1 0 0 0 0
45 40 1 0 0 0 0
46 39 1 0 0 0 0
47 43 1 0 0 0 0
48 3 1 0 0 0 0
48 11 1 0 0 0 0
48 20 1 0 0 0 0
48 22 1 0 0 0 0
49 4 1 0 0 0 0
49 21 1 0 0 0 0
49 31 1 0 0 0 0
49 32 1 0 0 0 0
50 6 1 0 0 0 0
50 18 1 0 0 0 0
51 12 1 0 0 0 0
52 13 1 0 0 0 0
53 14 1 0 0 0 0
54 23 1 0 0 0 0
55 24 2 0 0 0 0
56 25 1 0 0 0 0
57 31 2 0 0 0 0
58 33 1 0 0 0 0
59 34 1 0 0 0 0
60 35 1 0 0 0 0
61 36 1 0 0 0 0
62 37 1 0 0 0 0
63 38 1 0 0 0 0
64 39 1 0 0 0 0
65 40 1 0 0 0 0
66 16 1 0 0 0 0
66 44 1 0 0 0 0
67 15 1 0 0 0 0
67 50 1 0 0 0 0
68 26 1 0 0 0 0
68 45 1 0 0 0 0
69 28 1 0 0 0 0
69 46 1 0 0 0 0
70 29 1 0 0 0 0
70 47 1 0 0 0 0
71 30 1 0 0 0 0
71 45 1 0 0 0 0
72 41 1 0 0 0 0
72 47 1 0 0 0 0
73 42 1 0 0 0 0
73 44 1 0 0 0 0
74 43 1 0 0 0 0
74 46 1 0 0 0 0
75 27 1 0 0 0 0
75 50 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015472
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(=O)CC5(C)C4CC(=O)C23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
> <INCHI_KEY>
WNOJNAYYPHOSGO-UHFFFAOYSA-N
> <FORMULA>
C50H78O25
> <MOLECULAR_WEIGHT>
1079.1393
> <EXACT_MASS>
1078.483218046
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
111.09022516173923
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione
> <ALOGPS_LOGP>
-1.06
> <JCHEM_LOGP>
-3.7597359826666668
> <ALOGPS_LOGS>
-2.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.1937792273296
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755228142915035
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
389.4300000000002
> <JCHEM_REFRACTIVITY>
245.85640000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015472
> <GENERIC_NAME>
(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]
$$$$