Mrv1652305221921072D
134138 0 0 1 0 999 V2000
1.4289 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 19.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1413 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 17.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6110 17.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1736 17.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7986 17.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7039 16.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5164 16.5762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6716 15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2683 17.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 18.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3629 18.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 18.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 16.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 15.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9538 15.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2019 16.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0467 15.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0807 18.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 17.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3289 16.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 16.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 15.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9979 15.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 19 2 0 0 0 0
21 18 1 0 0 0 0
20 22 1 4 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 4 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
42 3 1 4 0 0 0
43 4 1 4 0 0 0
44 41 1 0 0 0 0
45 33 1 0 0 0 0
45 44 1 0 0 0 0
46 35 1 0 0 0 0
47 36 1 0 0 0 0
48 37 1 1 0 0 0
49 38 1 1 0 0 0
50 39 1 6 0 0 0
51 40 1 1 0 0 0
52 34 1 0 0 0 0
53 46 1 0 0 0 0
55 47 1 0 0 0 0
56 48 1 0 0 0 0
57 49 1 0 0 0 0
58 56 1 0 0 0 0
60 58 1 0 0 0 0
61 59 1 0 0 0 0
63 50 1 0 0 0 0
63 59 1 0 0 0 0
64 51 1 0 0 0 0
65 54 1 0 0 0 0
65 57 1 0 0 0 0
66 53 1 0 0 0 0
66 55 1 6 0 0 0
67 62 1 0 0 0 0
67 64 1 0 0 0 0
68 54 1 0 0 0 0
69 61 1 0 0 0 0
70 60 1 0 0 0 0
71 62 1 0 0 0 0
73 35 1 0 0 0 0
73 72 1 6 0 0 0
74 42 2 0 0 0 0
53 74 1 1 0 0 0
75 43 2 0 0 0 0
54 75 1 6 0 0 0
44 76 1 1 0 0 0
76 52 2 0 0 0 0
77 36 1 0 0 0 0
78 37 1 0 0 0 0
79 38 1 0 0 0 0
80 39 1 0 0 0 0
81 40 1 0 0 0 0
82 42 1 0 0 0 0
83 43 1 0 0 0 0
45 84 1 6 0 0 0
46 85 1 1 0 0 0
47 86 1 6 0 0 0
52 87 1 4 0 0 0
55 88 1 1 0 0 0
56 89 1 1 0 0 0
57 90 1 1 0 0 0
58 91 1 6 0 0 0
59 92 1 6 0 0 0
60 93 1 6 0 0 0
61 94 1 1 0 0 0
62 95 1 1 0 0 0
96 72 2 0 0 0 0
97 72 1 0 0 0 0
98 41 1 0 0 0 0
69 98 1 6 0 0 0
99 49 1 0 0 0 0
99 68 1 0 0 0 0
100 48 1 0 0 0 0
100 70 1 0 0 0 0
101 50 1 0 0 0 0
101 69 1 0 0 0 0
102 51 1 0 0 0 0
102 71 1 0 0 0 0
63103 1 6 0 0 0
71103 1 1 0 0 0
64104 1 1 0 0 0
68104 1 1 0 0 0
65105 1 6 0 0 0
70105 1 1 0 0 0
106 66 1 0 0 0 0
106 73 1 0 0 0 0
67107 1 1 0 0 0
73107 1 1 0 0 0
44108 1 1 0 0 0
45109 1 6 0 0 0
46110 1 6 0 0 0
47111 1 6 0 0 0
48112 1 6 0 0 0
49113 1 6 0 0 0
50114 1 1 0 0 0
51115 1 6 0 0 0
53116 1 1 0 0 0
54117 1 1 0 0 0
55118 1 6 0 0 0
56119 1 6 0 0 0
57120 1 6 0 0 0
58121 1 6 0 0 0
59122 1 1 0 0 0
60123 1 1 0 0 0
61124 1 6 0 0 0
62125 1 1 0 0 0
63126 1 6 0 0 0
64127 1 6 0 0 0
65128 1 6 0 0 0
66129 1 1 0 0 0
67130 1 6 0 0 0
68131 1 6 0 0 0
69132 1 1 0 0 0
70133 1 6 0 0 0
71134 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023455
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CO)[C@]([H])(O)[C@@]1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@@]([H])(N=C(O)CCCCCCCC=CCCCCCCCC)[C@@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C73H129N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h19-20,31,33,44-51,53-71,77-81,84-86,88-95H,5-18,21-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/t44-,45+,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71+,73+/m1/s1
> <INCHI_KEY>
GKNKBTFUDIUEPH-YKVCYVEKSA-N
> <FORMULA>
C73H129N3O31
> <MOLECULAR_WEIGHT>
1544.8069
> <EXACT_MASS>
1543.861004425
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
236
> <JCHEM_AVERAGE_POLARIZABILITY>
168.10385645767778
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
3.4767570189002512
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.0965642769219
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98453643947456
> <JCHEM_PKA_STRONGEST_BASIC>
2.3725705417876592
> <JCHEM_POLAR_SURFACE_AREA>
551.0500000000003
> <JCHEM_REFRACTIVITY>
378.6851999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023455
> <GENERIC_NAME>
Ganglioside GM1 (18:1/9Z-18:1)
$$$$