Mrv0541 05061308272D
87 96 0 0 0 0 999 V2000
7.3324 2.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1023 2.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6013 6.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -7.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -4.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 3.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9969 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -7.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9367 5.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -7.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 -2.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 1.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 -8.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7572 5.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 -8.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0928 4.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -7.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -7.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6077 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 -5.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -6.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0862 6.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -7.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0428 -4.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0415 -4.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -8.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 -9.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2421 6.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 -8.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9132 4.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -8.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -8.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9433 3.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 -7.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -1.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 3.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3023 3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -6.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4518 4.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 -6.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -4.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 -1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -4.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 -6.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 1.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
20 1 1 0 0 0 0
20 6 1 0 0 0 0
20 18 1 0 0 0 0
21 2 1 0 0 0 0
22 10 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
24 22 1 0 0 0 0
25 12 1 0 0 0 0
26 10 1 0 0 0 0
26 25 1 0 0 0 0
27 13 1 0 0 0 0
28 19 1 0 0 0 0
29 12 1 0 0 0 0
29 27 1 0 0 0 0
30 11 1 0 0 0 0
31 14 1 0 0 0 0
32 15 1 0 0 0 0
33 16 1 0 0 0 0
34 17 1 0 0 0 0
35 21 1 0 0 0 0
35 30 1 0 0 0 0
36 28 1 0 0 0 0
37 31 1 0 0 0 0
38 32 1 0 0 0 0
39 33 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
43 36 1 0 0 0 0
44 40 1 0 0 0 0
45 41 1 0 0 0 0
46 42 1 0 0 0 0
47 34 1 0 0 0 0
47 42 1 0 0 0 0
48 39 1 0 0 0 0
49 48 1 0 0 0 0
50 44 1 0 0 0 0
51 43 1 0 0 0 0
52 46 1 0 0 0 0
53 45 1 0 0 0 0
54 49 1 0 0 0 0
55 3 1 0 0 0 0
55 8 1 0 0 0 0
55 24 1 0 0 0 0
55 35 1 0 0 0 0
56 4 1 0 0 0 0
56 13 1 0 0 0 0
56 23 1 0 0 0 0
56 25 1 0 0 0 0
57 9 1 0 0 0 0
57 21 1 0 0 0 0
58 14 1 0 0 0 0
59 15 1 0 0 0 0
60 16 1 0 0 0 0
61 17 1 0 0 0 0
62 26 1 0 0 0 0
63 27 1 0 0 0 0
64 28 1 0 0 0 0
65 36 1 0 0 0 0
66 37 1 0 0 0 0
67 38 1 0 0 0 0
68 39 1 0 0 0 0
69 40 1 0 0 0 0
70 41 1 0 0 0 0
71 42 1 0 0 0 0
72 43 1 0 0 0 0
73 44 1 0 0 0 0
74 45 1 0 0 0 0
75 46 1 0 0 0 0
76 5 1 0 0 0 0
76 57 1 0 0 0 0
77 18 1 0 0 0 0
77 50 1 0 0 0 0
78 19 1 0 0 0 0
78 51 1 0 0 0 0
79 29 1 0 0 0 0
79 52 1 0 0 0 0
80 31 1 0 0 0 0
80 50 1 0 0 0 0
81 32 1 0 0 0 0
81 53 1 0 0 0 0
82 33 1 0 0 0 0
82 54 1 0 0 0 0
83 34 1 0 0 0 0
83 52 1 0 0 0 0
84 47 1 0 0 0 0
84 54 1 0 0 0 0
85 48 1 0 0 0 0
85 51 1 0 0 0 0
86 49 1 0 0 0 0
86 53 1 0 0 0 0
87 30 1 0 0 0 0
87 57 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014118
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(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)C4CCC3(C)C2C1C
> <INCHI_IDENTIFIER>
InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3
> <INCHI_KEY>
VJFMEKSHTFKNOP-UHFFFAOYSA-N
> <FORMULA>
C57H96O30
> <MOLECULAR_WEIGHT>
1261.3541
> <EXACT_MASS>
1260.598641732
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
131.16340043151632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(4-{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]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.61
> <JCHEM_LOGP>
-5.793203823666664
> <ALOGPS_LOGS>
-2.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.096387392101137
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677197821976872
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492
> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000026
> <JCHEM_REFRACTIVITY>
286.7352
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{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]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014118
> <GENERIC_NAME>
(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside
$$$$