Mrv0541 02241203322D
129133 0 0 1 0 999 V2000
4.8171 -14.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -13.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -14.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -12.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -12.3972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5316 -12.8097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2461 -12.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 -11.5722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5316 -11.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -11.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -11.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1026 -10.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3640 -9.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -10.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -9.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -11.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4449 -10.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 -10.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 -10.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -11.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -13.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6972 -9.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6953 -10.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4088 -10.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9799 -10.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 -10.1263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2682 -9.3012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5547 -8.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8393 -9.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8374 -10.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5509 -10.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -11.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8336 -11.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8316 -12.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5693 -13.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2625 -11.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -9.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9480 -8.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 -8.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9836 -8.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7847 -6.2415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2679 -6.8846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5664 -7.6536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3818 -7.7797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8985 -7.1366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6000 -6.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7139 -7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6803 -8.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 -6.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 -4.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7642 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0527 -6.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5276 -7.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8160 -8.1723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6296 -8.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1547 -7.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8663 -6.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9684 -7.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9180 -9.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2908 -8.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9507 -5.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 -8.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -8.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -7.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -7.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -8.0059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2702 -8.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9832 -9.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -8.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7020 -8.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -6.7710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7078 -6.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7109 -5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 -5.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -6.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5817 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8376 -7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -9.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -9.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6874 -8.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3973 -7.7936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1163 -8.1980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8261 -7.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5452 -8.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2550 -7.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9741 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6839 -7.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4029 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1127 -7.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8318 -8.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5416 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2606 -8.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9704 -7.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6896 -8.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3992 -7.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1184 -8.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1254 -9.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3881 -6.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8282 -7.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9618 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2473 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5328 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8183 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1039 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3894 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6749 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9605 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2460 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5315 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8170 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1025 -5.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6763 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3908 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1052 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8197 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5342 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2487 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9632 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6776 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3921 -6.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1066 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8210 -6.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5355 -6.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2500 -6.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 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 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 83 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 80 1 1 0 0 0
71 15 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 6 0 0 0
75 76 1 0 0 0 0
75 78 1 1 0 0 0
76 77 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
84 60 1 0 0 0 0
85 84 1 0 0 0 0
86 85 1 0 0 0 0
87 86 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
86101 1 1 0 0 0
85102 1 6 0 0 0
103100 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 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
115102 1 0 0 0 0
115116 2 0 0 0 0
117104 1 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120119 1 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123122 1 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
126125 1 0 0 0 0
127126 1 0 0 0 0
128127 1 0 0 0 0
129128 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028733
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C88H158N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(106)92-55(56(101)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)51-120-81-74(112)73(111)76(64(50-97)122-81)123-82-75(113)80(70(108)61(47-94)121-82)129-88(85(118)119)45-59(104)68(91-54(5)100)79(128-88)72(110)63(49-96)125-87(84(116)117)44-58(103)67(90-53(4)99)78(127-87)71(109)62(48-95)124-86(83(114)115)43-57(102)66(89-52(3)98)77(126-86)69(107)60(105)46-93/h55-64,66-82,93-97,101-105,107-113H,6-51H2,1-5H3,(H,89,98)(H,90,99)(H,91,100)(H,92,106)(H,114,115)(H,116,117)(H,118,119)/t55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76+,77?,78?,79?,80-,81+,82-,86+,87+,88-/m0/s1
> <INCHI_KEY>
IDGPUEVKFMQEPF-VCRXUHMQSA-N
> <FORMULA>
C88H158N4O37
> <MOLECULAR_WEIGHT>
1864.2007
> <EXACT_MASS>
1863.06049209
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
207.00950856046643
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
4.324114193999996
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.7750602763602767
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.255693737430832
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947612050804726
> <JCHEM_POLAR_SURFACE_AREA>
664.5100000000003
> <JCHEM_REFRACTIVITY>
451.8626
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.74e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028733
> <GENERIC_NAME>
Ganglioside GT3 (d18:0/25:0)
$$$$