Mrv0541 02231220482D
58 61 0 0 1 0 999 V2000
15.5311 -6.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8127 -6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8047 -7.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5152 -7.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2337 -7.3641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2416 -6.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6178 -10.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3282 -10.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0466 -10.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7571 -10.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7492 -11.2726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0308 -11.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3203 -11.2589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6020 -11.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8914 -11.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1731 -11.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4626 -11.2315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4705 -10.4065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1889 -10.0009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8994 -10.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4596 -11.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1780 -11.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1860 -10.4614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9044 -10.0558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6148 -10.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6069 -11.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8885 -11.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9122 -9.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6306 -8.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6386 -8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1782 -7.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9281 -7.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2097 -7.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3411 -9.2446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3332 -10.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0595 -8.8389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0674 -8.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7700 -9.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7621 -10.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1021 -6.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3174 -11.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3837 -6.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -11.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9600 -6.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5390 -5.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1652 -12.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8806 -12.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0546 -9.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7729 -8.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9441 -7.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1968 -9.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7600 -9.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7442 -11.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6405 -9.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0230 -12.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9059 -12.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8944 -13.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8002 -12.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 1 1 0 0 0 0
4 7 1 6 0 0 0
7 8 1 6 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
13 8 1 0 0 0 0
13 14 1 1 0 0 0
15 14 1 6 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 15 1 0 0 0 0
11 21 1 1 0 0 0
22 21 1 6 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
27 22 1 0 0 0 0
24 28 1 6 0 0 0
29 28 1 0 0 0 0
30 29 1 6 0 0 0
30 31 1 1 0 0 0
32 30 1 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
34 35 1 1 0 0 0
36 34 1 0 0 0 0
36 37 1 1 0 0 0
38 36 1 0 0 0 0
39 38 2 0 0 0 0
40 2 1 6 0 0 0
41 26 1 6 0 0 0
42 40 1 0 0 0 0
43 41 1 0 0 0 0
44 6 1 6 0 0 0
45 1 1 6 0 0 0
46 16 1 6 0 0 0
47 27 1 6 0 0 0
9 48 1 1 0 0 0
49 48 1 0 0 0 0
5 50 1 1 0 0 0
19 51 1 1 0 0 0
18 52 1 1 0 0 0
17 53 1 1 0 0 0
23 54 1 1 0 0 0
55 12 1 6 0 0 0
56 55 1 0 0 0 0
56 57 2 0 0 0 0
58 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024029
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H]1O[C@H](O[C@@H]2C(NC(C)=O)[C@H](O[C@H]3C(O)C(CO)O[C@@H](OC(C(O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)O[C@H](CO)C2O[C@@H]2OC(CO)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10+,11?,12?,13?,14-,15?,16+,17-,18?,19?,20+,21?,22?,23-,24-,25?,26?,27-,28+,29+,30-,31+,32+/m1/s1
> <INCHI_KEY>
WMYQZGAEYLPOSX-JOEMMLBASA-N
> <FORMULA>
C32H55NO25
> <MOLECULAR_WEIGHT>
853.7708
> <EXACT_MASS>
853.306316315
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
79.87322850260702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,4R,6R)-2-{[(4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-2.21
> <JCHEM_LOGP>
-9.892828372666663
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.735719392741473
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409251031401775
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216223978805
> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004
> <JCHEM_REFRACTIVITY>
176.5564000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,4R,6R)-2-{[(4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024029
> <GENERIC_NAME>
Lex-lactose
$$$$