Mrv0541 05061308292D
63 70 0 0 0 0 999 V2000
8.5617 1.0905 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
-5.1828 1.1967 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
7.5052 0.1284 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
6.9497 0.7383 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
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
10.2825 -2.9215 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
8.8666 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3111 0.3044 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
-4.6941 0.5320 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
6.1437 0.5623 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
10.5331 -2.1354 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
-5.0254 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3391 -1.9594 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
-4.5367 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5896 -1.1733 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
11.0341 -0.5634 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
-2.2342 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2281 -0.7394 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
10.8380 -3.5315 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
11.8945 -2.5693 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
-4.8680 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3956 -0.9973 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
11.2846 0.2227 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
9.6726 -0.1295 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
5.8124 -0.1933 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
9.9776 -1.5255 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
8 7 1 0 0 0 0
9 6 1 0 0 0 0
11 10 1 0 0 0 0
18 1 1 0 0 0 0
18 6 1 0 0 0 0
18 17 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
21 7 1 0 0 0 0
21 12 1 0 0 0 0
22 8 1 0 0 0 0
23 10 1 0 0 0 0
23 22 1 0 0 0 0
24 13 1 0 0 0 0
24 22 1 0 0 0 0
25 14 1 0 0 0 0
26 9 1 0 0 0 0
26 19 2 0 0 0 0
27 12 1 0 0 0 0
27 25 1 0 0 0 0
28 13 1 0 0 0 0
29 15 1 0 0 0 0
30 16 1 0 0 0 0
31 19 1 0 0 0 0
31 28 1 0 0 0 0
32 20 1 0 0 0 0
33 29 1 0 0 0 0
34 30 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 36 1 0 0 0 0
39 35 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 4 1 0 0 0 0
44 11 1 0 0 0 0
44 24 1 0 0 0 0
44 31 1 0 0 0 0
45 5 1 0 0 0 0
45 14 1 0 0 0 0
45 21 1 0 0 0 0
45 23 1 0 0 0 0
46 15 1 0 0 0 0
47 16 1 0 0 0 0
48 25 1 0 0 0 0
49 32 1 0 0 0 0
50 33 1 0 0 0 0
51 34 1 0 0 0 0
52 35 1 0 0 0 0
53 36 1 0 0 0 0
54 37 1 0 0 0 0
55 38 1 0 0 0 0
56 39 1 0 0 0 0
57 17 1 0 0 0 0
57 41 1 0 0 0 0
58 20 1 0 0 0 0
58 42 1 0 0 0 0
59 26 1 0 0 0 0
59 28 1 0 0 0 0
60 27 1 0 0 0 0
60 43 1 0 0 0 0
61 29 1 0 0 0 0
61 41 1 0 0 0 0
62 30 1 0 0 0 0
62 43 1 0 0 0 0
63 40 1 0 0 0 0
63 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014167
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1-5H3
> <INCHI_KEY>
TUOFCGLGPSOPQN-UHFFFAOYSA-N
> <FORMULA>
C45H74O18
> <MOLECULAR_WEIGHT>
903.0583
> <EXACT_MASS>
902.487515564
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
97.23921007311817
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[15-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]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.63
> <JCHEM_LOGP>
-1.0904511313333327
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.320492133375492
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852683162188322
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536
> <JCHEM_POLAR_SURFACE_AREA>
287.14
> <JCHEM_REFRACTIVITY>
219.65460000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[15-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]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014167
> <GENERIC_NAME>
Tuberoside A (Allium tuberosum)
$$$$