Mrv1652307301920032D
76 85 0 0 1 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 -0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3153 4.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2425 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2075 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5091 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9051 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8794 2.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4916 4.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8723 0.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5778 0.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4261 1.9585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1214 4.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3256 1.3651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2978 5.0033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7717 0.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6025 2.0065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8444 4.3140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3184 -0.6069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4014 0.8196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9553 2.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1317 2.1503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2322 2.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4948 -0.5590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2147 3.5768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6784 1.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7686 4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0661 -0.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3839 1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 1.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7030 2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7964 1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5747 5.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1492 1.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9275 5.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6409 1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0208 4.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6855 3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0383 3.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0486 0.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1245 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4086 2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7614 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
20 1 1 0 0 0 0
20 12 1 0 0 0 0
20 15 1 0 0 0 0
21 2 1 1 0 0 0
22 3 1 0 0 0 0
23 6 1 6 0 0 0
23 13 1 0 0 0 0
24 8 1 0 0 0 0
24 13 1 0 0 0 0
25 7 1 1 0 0 0
26 9 1 6 0 0 0
26 25 1 0 0 0 0
27 14 1 6 0 0 0
25 27 1 0 0 0 0
28 19 1 0 0 0 0
29 14 1 0 0 0 0
30 16 1 1 0 0 0
31 17 1 1 0 0 0
32 18 1 6 0 0 0
33 12 1 0 0 0 0
34 21 1 6 0 0 0
34 29 1 0 0 0 0
35 28 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 40 1 0 0 0 0
38 41 1 0 0 0 0
42 39 1 0 0 0 0
43 32 1 0 0 0 0
39 43 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 0 0 0 0
40 46 1 0 0 0 0
42 47 1 0 0 0 0
41 48 1 0 0 0 0
45 49 1 0 0 0 0
50 4 1 6 0 0 0
50 10 1 0 0 0 0
23 50 1 0 0 0 0
50 26 1 0 0 0 0
51 5 1 6 0 0 0
51 11 1 0 0 0 0
27 51 1 0 0 0 0
51 34 1 0 0 0 0
21 52 1 0 0 0 0
52 33 1 0 0 0 0
53 15 1 0 0 0 0
52 53 1 0 0 0 0
54 16 1 0 0 0 0
55 17 1 0 0 0 0
56 18 1 0 0 0 0
57 22 2 0 0 0 0
28 58 1 1 0 0 0
35 59 1 6 0 0 0
36 60 1 6 0 0 0
37 61 1 6 0 0 0
38 62 1 1 0 0 0
39 63 1 1 0 0 0
40 64 1 1 0 0 0
41 65 1 6 0 0 0
42 66 1 1 0 0 0
67 19 1 0 0 0 0
46 67 1 0 0 0 0
68 22 1 0 0 0 0
33 68 1 6 0 0 0
24 69 1 6 0 0 0
47 69 1 6 0 0 0
30 70 1 0 0 0 0
48 70 1 0 0 0 0
31 71 1 0 0 0 0
49 71 1 0 0 0 0
32 72 1 0 0 0 0
47 72 1 0 0 0 0
43 73 1 6 0 0 0
49 73 1 1 0 0 0
44 74 1 1 0 0 0
46 74 1 6 0 0 0
45 75 1 6 0 0 0
48 75 1 1 0 0 0
29 76 1 0 0 0 0
52 76 1 6 0 0 0
M END
> <DATABASE_ID>
FDB013272
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H]1[C@H]2C(C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@@]11NCC(C)C[C@@H]1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3/t20?,21-,23-,24-,25+,26-,27-,28+,29?,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-/m0/s1
> <INCHI_KEY>
POWISKNFFRUCCW-DAZUIVEMSA-N
> <FORMULA>
C52H85NO23
> <MOLECULAR_WEIGHT>
1092.236
> <EXACT_MASS>
1091.551238001
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
114.94281129172174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate
> <JCHEM_LOGP>
-1.8426273426666635
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.225606673612928
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.777827276021654
> <JCHEM_PKA_STRONGEST_BASIC>
8.540273338351266
> <JCHEM_POLAR_SURFACE_AREA>
364.16000000000014
> <JCHEM_REFRACTIVITY>
255.1901000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013272
> <GENERIC_NAME>
Lycoperoside B
$$$$