Mrv0541 05061306432D
69 75 0 0 0 0 999 V2000
5.5956 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 -0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0549 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2158 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9971 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -0.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 -3.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1291 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8489 -3.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 -4.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9759 -2.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 -2.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 -2.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 -3.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 -1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 -2.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 4.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 4.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 3.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 3.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 5.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 6.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 25 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 46 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 48 1 0 0 0 0
34 35 1 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 44 1 0 0 0 0
38 39 1 0 0 0 0
38 50 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 50 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 65 1 0 0 0 0
59 60 1 0 0 0 0
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60 61 1 0 0 0 0
60 63 1 0 0 0 0
61 62 1 0 0 0 0
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67 68 2 0 0 0 0
67 69 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010790
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
> <INCHI_IDENTIFIER>
InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
> <INCHI_KEY>
PXHNTRFQGHWVGX-UHFFFAOYSA-N
> <FORMULA>
C50H84O19
> <MOLECULAR_WEIGHT>
989.1906
> <EXACT_MASS>
988.560680506
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
108.0440619799507
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
0.6605562783333349
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.31310392669613
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847106882003335
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517
> <JCHEM_POLAR_SURFACE_AREA>
304.21
> <JCHEM_REFRACTIVITY>
243.6273000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010790
> <GENERIC_NAME>
Quinquenoside III
$$$$