Mrv0541 05061306102D
64 71 0 0 0 0 999 V2000
0.0794 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5077 0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1476 0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3276 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9902 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 -1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9162 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 -3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1703 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4789 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3820 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2475 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4728 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0675 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2928 -2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3988 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9101 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4502 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 -2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0902 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6302 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 -0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 -0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 2.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4049 1.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1642 -3.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 1.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5562 0.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6241 -3.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -0.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2188 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2414 -2.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9389 -0.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 0.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2989 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 0.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7589 -0.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1415 -1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6015 -2.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
19 1 1 0 0 0 0
19 7 1 0 0 0 0
19 18 1 0 0 0 0
20 2 1 0 0 0 0
21 5 1 0 0 0 0
21 13 1 0 0 0 0
22 8 1 0 0 0 0
22 13 1 0 0 0 0
23 6 1 0 0 0 0
24 9 1 0 0 0 0
24 23 1 0 0 0 0
25 14 1 0 0 0 0
25 23 1 0 0 0 0
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27 15 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 20 1 0 0 0 0
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31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
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40 36 1 0 0 0 0
41 37 1 0 0 0 0
42 38 1 0 0 0 0
43 3 1 0 0 0 0
43 10 1 0 0 0 0
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44 4 1 0 0 0 0
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44 25 1 0 0 0 0
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47 16 1 0 0 0 0
48 17 1 0 0 0 0
49 31 1 0 0 0 0
50 32 1 0 0 0 0
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52 34 1 0 0 0 0
53 35 1 0 0 0 0
54 36 1 0 0 0 0
55 37 1 0 0 0 0
56 38 1 0 0 0 0
57 45 1 0 0 0 0
58 18 1 0 0 0 0
58 40 1 0 0 0 0
59 22 1 0 0 0 0
59 42 1 0 0 0 0
60 27 1 0 0 0 0
60 40 1 0 0 0 0
61 28 1 0 0 0 0
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64 45 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008519
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
> <INCHI_KEY>
STAKUOVRJNVEFG-UHFFFAOYSA-N
> <FORMULA>
C45H76O19
> <MOLECULAR_WEIGHT>
921.0735
> <EXACT_MASS>
920.49808025
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
100.34332620774606
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-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-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.47
> <JCHEM_LOGP>
-1.1413255739999955
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.960938503710148
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507893881377834
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818
> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006
> <JCHEM_REFRACTIVITY>
220.16590000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-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-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008519
> <GENERIC_NAME>
Asparagoside E
$$$$