Mrv0541 02241210572D
63 70 0 0 0 0 999 V2000
-2.6192 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 2.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1912 -2.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 4.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 5.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 4.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1912 3.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 1.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -4.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -4.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -5.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -4.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -4.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -4.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -5.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -4.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -2.2135 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 8 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 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
10 26 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 33 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 44 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
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34 43 1 0 0 0 0
35 36 1 0 0 0 0
35 42 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
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39 40 1 0 0 0 0
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44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 53 1 0 0 0 0
46 47 1 0 0 0 0
46 52 1 0 0 0 0
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47 51 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 63 1 0 0 0 0
56 57 1 0 0 0 0
56 62 1 0 0 0 0
57 58 1 0 0 0 0
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58 59 1 0 0 0 0
58 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021506
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3
> <INCHI_KEY>
YZMXYCYONPBBDJ-UHFFFAOYSA-N
> <FORMULA>
C45H76O18
> <MOLECULAR_WEIGHT>
905.0741
> <EXACT_MASS>
904.503165628
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
97.29549670258018
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[6,16-dihydroxy-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-19-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-0.356270437666665
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.965009328390053
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.510352274458498
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6190506253243173
> <JCHEM_POLAR_SURFACE_AREA>
287.14
> <JCHEM_REFRACTIVITY>
218.67100000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[6,16-dihydroxy-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-19-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021506
> <GENERIC_NAME>
Torvoside A
$$$$