Mrv0541 02241209182D
64 71 0 0 0 0 999 V2000
1.4290 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 -1.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 0.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 1.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0813 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 2.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4051 2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 2.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7303 3.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5468 3.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0540 3.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 3.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 3.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6045 4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4210 4.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 4.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2952 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -0.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3823 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0546 1.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -4.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 -4.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0540 -2.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3255 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6258 -2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8958 -2.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1975 -2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4690 -2.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4415 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8106 -0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6546 -3.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3832 -4.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 -1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 42 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 58 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 60 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 56 1 0 0 0 0
50 51 1 0 0 0 0
50 62 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 62 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
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60 61 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012480
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)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)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
> <INCHI_KEY>
SORUXVRKWOHYEO-UHFFFAOYSA-N
> <FORMULA>
C45H76O19
> <MOLECULAR_WEIGHT>
921.0735
> <EXACT_MASS>
920.49808025
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
98.53295452759944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-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-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.49
> <JCHEM_LOGP>
-1.1413255739999955
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.043803165956733
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557459716650856
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517
> <JCHEM_POLAR_SURFACE_AREA>
307.36999999999995
> <JCHEM_REFRACTIVITY>
220.16590000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-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-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012480
> <GENERIC_NAME>
Melongoside N
$$$$