Mrv0541 05061309102D
63 70 0 0 0 0 999 V2000
8.2940 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8605 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5761 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0015 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8594 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8547 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1379 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4258 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4304 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2883 0.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 3.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8454 -0.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5668 1.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 2.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1333 2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7090 1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6248 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1472 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 16 1 0 0 0 0
19 2 1 0 0 0 0
20 5 1 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 8 1 0 0 0 0
22 21 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
25 17 1 0 0 0 0
26 11 1 0 0 0 0
26 24 1 0 0 0 0
27 12 1 0 0 0 0
28 14 1 0 0 0 0
29 15 1 0 0 0 0
30 19 1 0 0 0 0
30 27 1 0 0 0 0
31 25 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 31 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 37 1 0 0 0 0
40 36 1 0 0 0 0
41 38 1 0 0 0 0
42 3 1 0 0 0 0
42 9 1 0 0 0 0
42 23 1 0 0 0 0
42 30 1 0 0 0 0
43 4 1 0 0 0 0
43 13 1 0 0 0 0
43 20 1 0 0 0 0
43 22 1 0 0 0 0
44 10 1 0 0 0 0
44 19 1 0 0 0 0
45 14 1 0 0 0 0
46 15 1 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 31 1 0 0 0 0
50 32 1 0 0 0 0
51 33 1 0 0 0 0
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 44 1 0 0 0 0
57 16 1 0 0 0 0
57 39 1 0 0 0 0
58 17 1 0 0 0 0
58 40 1 0 0 0 0
59 26 1 0 0 0 0
59 41 1 0 0 0 0
60 28 1 0 0 0 0
60 39 1 0 0 0 0
61 29 1 0 0 0 0
61 41 1 0 0 0 0
62 38 1 0 0 0 0
62 40 1 0 0 0 0
63 27 1 0 0 0 0
63 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015379
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3
> <INCHI_KEY>
RLAUJYFETVMGAO-UHFFFAOYSA-N
> <FORMULA>
C44H74O19
> <MOLECULAR_WEIGHT>
907.047
> <EXACT_MASS>
906.482430186
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
98.05467932364522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-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>
-0.97
> <JCHEM_LOGP>
-1.5858942389999986
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.044901252399226
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55817535856781
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006
> <JCHEM_REFRACTIVITY>
215.56490000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-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>
FDB015379
> <GENERIC_NAME>
Trigoneoside XIb
$$$$