Mrv0541 02251205372D
157162 0 0 1 0 999 V2000
-15.4837 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2856 -5.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4930 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2948 -6.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5022 -6.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3040 -7.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5114 -7.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3132 -8.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5206 -8.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3224 -9.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5298 -9.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3316 -10.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5390 -10.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3408 -11.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5482 -11.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3500 -12.5496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9445 -13.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5574 -12.7784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3592 -13.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9537 -14.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7556 -14.9521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9629 -15.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7648 -15.9818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9721 -16.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 -17.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3592 -16.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1611 -17.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7556 -17.9267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5482 -17.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 -18.2699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9353 -18.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7475 -17.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9445 -19.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6507 -19.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3882 -19.1659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4365 -18.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1740 -17.9724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2224 -17.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5333 -16.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8630 -18.4261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6005 -18.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8146 -19.2497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5037 -19.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2411 -19.3335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2895 -18.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0269 -18.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0753 -17.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8128 -16.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7160 -18.5937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4534 -18.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6676 -19.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3567 -19.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9302 -19.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8818 -20.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0772 -19.6196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0288 -20.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7179 -20.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4553 -20.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6695 -21.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1519 -19.2996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9348 -20.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5482 -20.6725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3025 -21.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3902 -21.8270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2006 -22.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7236 -22.3131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1062 -23.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6880 -23.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5281 -23.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8260 -24.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9693 -21.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8816 -21.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4794 -22.7274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5407 -23.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 -22.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3185 -23.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0907 -24.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3539 -21.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7065 -20.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1120 -20.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -20.6330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9659 -19.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 -21.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2617 -21.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -21.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -21.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 -20.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -22.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -21.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 -22.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3828 -23.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -23.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8893 -22.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 -24.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 -24.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -20.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6746 -19.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -19.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4811 -20.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3024 -20.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0342 -19.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5574 -18.7276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8329 -18.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1519 -16.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7464 -16.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3500 -15.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1427 -15.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 -12.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1611 -11.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9537 -11.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5666 -10.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7648 -10.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1703 -9.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3684 -8.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 -8.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -7.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 -6.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -5.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 -5.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -2.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 -2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5666 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7648 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5574 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1096 -12.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -12.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2144 -14.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2192 -16.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6397 -17.3959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8076 -16.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8648 -18.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4275 -19.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2124 -18.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6502 -17.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7600 -18.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3485 -20.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8607 -18.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8068 -17.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7231 -18.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8227 -20.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3005 -18.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0019 -19.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2402 -19.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7002 -22.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2840 -22.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0410 -23.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 -23.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -21.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3912 -21.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -22.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9899 -24.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0963 -17.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7898 -15.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4401 -15.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 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
7 8 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
11 12 1 0 0 0 0
12 13 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
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
46 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
44 53 1 0 0 0 0
53 54 1 1 0 0 0
42 55 1 0 0 0 0
35 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
33 60 1 0 0 0 0
60 61 1 1 0 0 0
62 61 1 1 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
62 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 1 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
75 78 1 1 0 0 0
79 78 1 6 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 1 0 0 0
81 83 1 0 0 0 0
83 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
79 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 6 0 0 0
90 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
79 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
62 99 1 6 0 0 0
99100 1 0 0 0 0
99101 2 0 0 0 0
60102 1 0 0 0 0
28102 1 0 0 0 0
102103 1 6 0 0 0
26104 1 0 0 0 0
104105 1 6 0 0 0
104106 1 0 0 0 0
21106 1 0 0 0 0
106107 1 1 0 0 0
18108 1 1 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
120119 1 4 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
16128 1 1 0 0 0
18129 1 6 0 0 0
21130 1 1 0 0 0
23131 1 1 0 0 0
26132 1 6 0 0 0
28133 1 6 0 0 0
30134 1 6 0 0 0
33135 1 6 0 0 0
35136 1 6 0 0 0
37137 1 6 0 0 0
40138 1 6 0 0 0
42139 1 6 0 0 0
44140 1 6 0 0 0
46141 1 6 0 0 0
49142 1 6 0 0 0
51143 1 6 0 0 0
53144 1 1 0 0 0
55145 1 1 0 0 0
60146 1 6 0 0 0
64147 1 6 0 0 0
66148 1 1 0 0 0
73149 1 6 0 0 0
75150 1 1 0 0 0
81151 1 1 0 0 0
83152 1 6 0 0 0
90153 1 6 0 0 0
92154 1 1 0 0 0
102155 1 1 0 0 0
104156 1 1 0 0 0
106157 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028480
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCC=CCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[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])CC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h16,18,49-59,61-81,89-94,98-101,103-111H,6-15,17,19-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75?,76?,77-,78+,79-,80+,81+,84-,85+/m1/s1
> <INCHI_KEY>
MPEHRCDBPVDKRW-ICRDSFMPSA-N
> <FORMULA>
C85H149N3O39
> <MOLECULAR_WEIGHT>
1837.0893
> <EXACT_MASS>
1835.976822041
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
194.80846589008016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-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}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
0.43951689166666874
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1250382090686446
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4576634471943666
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478686053642
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
438.2574999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-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}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028480
> <GENERIC_NAME>
Ganglioside GD1b (d18:0/18:1(11Z))
$$$$