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Showing metabocard for N-Glycoloylganglioside GM1 (HMDB0000809)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2005-11-16 15:48:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:49:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0000809 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | N-Glycoloylganglioside GM1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-Glycoloylganglioside GM1, also known as GM1 ganglioside, belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review a significant number of articles have been published on N-Glycoloylganglioside GM1. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0000809 (N-Glycoloylganglioside GM1)
HMDB00809.mol
Mrv1652305231920302D
110114 0 0 0 0 999 V2000
-7.8594 3.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8594 2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1449 2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4304 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 3.5064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1449 3.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4304 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4304 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7159 -0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0015 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7159 1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0015 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0015 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2869 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1435 -1.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1435 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2125 -4.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6822 -5.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 -5.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5875 -4.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1178 -3.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -3.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1449 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1449 4.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5739 3.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5739 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 4.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -3.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1449 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8594 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5739 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8594 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 -3.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2731 -4.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0249 -2.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9643 -6.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7768 -6.2035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0590 -6.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 -7.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3071 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 -5.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -4.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4340 -6.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 -5.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -6.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -4.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 5.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 7.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 8.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 9.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 10.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5739 11.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5739 12.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1435 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -5.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -7.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -8.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -9.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 -10.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -11.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -12.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.0313 0.0000 O 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 1 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 7 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 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
3 31 1 1 0 0 0
7 31 1 1 0 0 0
9 32 1 1 0 0 0
13 32 1 1 0 0 0
14 33 1 1 0 0 0
30 33 1 6 0 0 0
16 34 1 1 0 0 0
20 34 1 1 0 0 0
23 35 1 6 0 0 0
21 36 1 6 0 0 0
36 37 1 0 0 0 0
19 38 1 6 0 0 0
24 39 1 1 0 0 0
5 40 1 1 0 0 0
6 41 1 1 0 0 0
1 42 1 1 0 0 0
2 43 1 6 0 0 0
40 44 1 0 0 0 0
11 45 1 1 0 0 0
12 46 1 1 0 0 0
18 47 1 1 0 0 0
15 48 1 6 0 0 0
8 49 1 6 0 0 0
45 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
30 54 1 1 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
26 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 1 0 0 0
27 62 1 1 0 0 0
28 63 1 6 0 0 0
57 64 1 6 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
35 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 1 0 0 0
70 71 1 0 0 0 0
72 71 1 0 0 0 0
73 72 1 0 0 0 0
74 73 1 0 0 0 0
75 74 1 0 0 0 0
76 75 1 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 78 1 0 0 0 0
80 79 1 0 0 0 0
81 80 1 0 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
84 83 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 69 1 0 0 0 0
92 91 1 0 0 0 0
93 92 2 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
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
71109 2 0 0 0 0
91110 1 1 0 0 0
M END
3D MOL for HMDB0000809 (N-Glycoloylganglioside GM1)HMDB0000809
RDKit 3D
N-Glycoloylganglioside GM1
249253 0 0 0 0 0 0 0 0999 V2000
-3.0462 7.3768 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 6.3297 -2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 5.8558 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 4.8059 -4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 5.3584 -5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 4.3462 -6.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 3.8351 -7.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 2.8926 -8.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1223 2.2820 -8.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9150 1.4093 -7.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 0.1979 -7.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0227 -0.6802 -6.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4654 0.0020 -5.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3879 -0.9477 -4.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7580 -0.1871 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5345 0.0998 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 1.3139 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9686 1.7202 -1.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3185 2.8043 -1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8878 0.6992 -0.9508 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0625 0.3630 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -0.5713 -3.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -1.8687 -2.6997 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2657 -2.2337 -3.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -3.4052 -3.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6734 -4.2797 -4.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 -3.6364 -6.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 -4.1833 -2.4432 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2954 -3.6576 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -4.5055 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0744 -4.2082 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 -2.9774 1.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4083 -1.7927 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -2.7950 1.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2145 -2.1190 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 -0.8759 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2262 0.0457 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 0.2142 -2.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3493 0.4124 -3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 1.5611 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -0.8691 -2.5517 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9431 -1.8902 -3.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -1.2204 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2934 -2.4663 -1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -2.5138 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8663 -3.2991 -2.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 -3.5192 -3.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1756 -5.0077 -3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -5.2487 -4.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2429 -3.3396 -2.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0784 -4.4743 -2.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8909 -2.8976 -1.0389 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7198 -3.3829 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4092 -3.1692 -0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2098 -2.5632 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.9709 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9363 0.2242 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 0.3680 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 1.6957 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -0.5383 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -4.2708 0.8200 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5488 -4.6128 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -5.4379 2.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6784 -6.5926 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 -7.0539 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 -7.3582 3.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -4.5566 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -5.1898 4.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3420 -4.1362 5.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 -5.9555 4.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3270 -7.0489 5.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 -7.0980 7.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 -8.2166 8.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -6.1991 7.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -6.5118 3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -6.9562 3.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6325 -7.8114 4.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -5.9032 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5707 -5.0701 4.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 -5.0304 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -5.8412 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 -5.6978 2.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -4.5038 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3788 -5.5507 -1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 -4.2451 -2.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0001 -5.0638 -3.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -2.8642 -2.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5545 -2.5948 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 1.5228 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 1.3102 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8529 0.4507 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 2.0709 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 1.7712 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 2.6124 4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 2.3868 6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 3.1891 7.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 3.0693 7.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1422 3.2670 6.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 3.2177 6.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 3.3868 5.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 3.3890 6.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 3.5274 5.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 4.8017 4.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 4.8394 3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 6.0622 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 6.0971 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 7.1925 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 7.3938 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 7.6577 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 8.8616 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 7.0673 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 7.3853 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 8.3311 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 6.7384 -3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
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110247 1 0
110248 1 0
110249 1 0
M END
3D SDF for HMDB0000809 (N-Glycoloylganglioside GM1)
HMDB00809.mol
Mrv1652305231920302D
110114 0 0 0 0 999 V2000
-7.8594 3.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8580 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7159 -7.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -8.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -9.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 -10.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -11.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 -12.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5 6 1 0 0 0 0
6 1 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
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11 12 1 0 0 0 0
12 7 1 0 0 0 0
13 14 1 0 0 0 0
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18 13 1 0 0 0 0
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22 23 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
3 31 1 1 0 0 0
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13 32 1 1 0 0 0
14 33 1 1 0 0 0
30 33 1 6 0 0 0
16 34 1 1 0 0 0
20 34 1 1 0 0 0
23 35 1 6 0 0 0
21 36 1 6 0 0 0
36 37 1 0 0 0 0
19 38 1 6 0 0 0
24 39 1 1 0 0 0
5 40 1 1 0 0 0
6 41 1 1 0 0 0
1 42 1 1 0 0 0
2 43 1 6 0 0 0
40 44 1 0 0 0 0
11 45 1 1 0 0 0
12 46 1 1 0 0 0
18 47 1 1 0 0 0
15 48 1 6 0 0 0
8 49 1 6 0 0 0
45 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
30 54 1 1 0 0 0
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54 56 2 0 0 0 0
26 57 1 0 0 0 0
57 58 1 0 0 0 0
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58 61 1 1 0 0 0
27 62 1 1 0 0 0
28 63 1 6 0 0 0
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100 99 1 0 0 0 0
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102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
71109 2 0 0 0 0
91110 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0000809
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)[C@@H](O)\C=C\CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/b38-36+/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1
> <INCHI_KEY>
WHRNXVBQVRYAKH-MBNVEIDWSA-N
> <FORMULA>
C77H139N3O30
> <MOLECULAR_WEIGHT>
1586.9297
> <EXACT_MASS>
1585.944340123
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
177.28139799250386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
4.8060653773333355
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.59326309238388
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833712884047354
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786211370289132
> <JCHEM_POLAR_SURFACE_AREA>
520.3499999999999
> <JCHEM_REFRACTIVITY>
392.8638
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0000809 (N-Glycoloylganglioside GM1)HMDB0000809
RDKit 3D
N-Glycoloylganglioside GM1
249253 0 0 0 0 0 0 0 0999 V2000
-3.0462 7.3768 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 6.3297 -2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 5.8558 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 4.8059 -4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 5.3584 -5.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 4.3462 -6.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 3.8351 -7.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 2.8926 -8.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1223 2.2820 -8.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9150 1.4093 -7.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 0.1979 -7.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0227 -0.6802 -6.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4654 0.0020 -5.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3879 -0.9477 -4.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7580 -0.1871 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5345 0.0998 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9686 1.7202 -1.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7865 -0.8759 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9431 -1.8902 -3.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2934 -2.4663 -1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -2.5138 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8663 -3.2991 -2.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 -3.5192 -3.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1756 -5.0077 -3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -5.2487 -4.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2429 -3.3396 -2.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.8909 -2.8976 -1.0389 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.4092 -3.1692 -0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2098 -2.5632 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.9709 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9363 0.2242 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 0.3680 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 1.6957 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -0.5383 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -4.2708 0.8200 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5488 -4.6128 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -5.4379 2.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6784 -6.5926 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 -7.0539 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 -7.3582 3.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -4.5566 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -5.1898 4.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3420 -4.1362 5.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 -5.9555 4.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3270 -7.0489 5.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 -7.0980 7.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 -8.2166 8.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -6.1991 7.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -6.5118 3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -6.9562 3.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6325 -7.8114 4.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -5.9032 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5707 -5.0701 4.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 -5.0304 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -5.8412 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 -5.6978 2.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -4.5038 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3788 -5.5507 -1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 -4.2451 -2.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0001 -5.0638 -3.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -2.8642 -2.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5545 -2.5948 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 1.5228 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 1.3102 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8529 0.4507 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 2.0709 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 1.7712 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 2.6124 4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 2.3868 6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 3.1891 7.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 3.0693 7.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1422 3.2670 6.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 3.2177 6.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 3.3868 5.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 3.3890 6.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 3.5274 5.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 4.8017 4.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 4.8394 3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 6.0622 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 6.0971 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 7.1925 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 7.3938 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 7.6577 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 8.8616 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 7.0673 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 7.3853 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 8.3311 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 6.7384 -3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7330 3.9655 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 4.4588 -4.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 6.2711 -5.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4895 3.3468 -6.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 4.7141 -7.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 2.1406 -7.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 3.4989 -8.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8259 1.6537 -9.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7943 3.0969 -9.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7810 1.0154 -8.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3928 1.9843 -6.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 0.4595 -6.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8958 -0.3888 -8.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9384 -1.0124 -7.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -1.6366 -6.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0751 0.8766 -5.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 0.2737 -4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2764 -1.1083 -5.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4275 -0.8305 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2873 0.7217 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 -0.7429 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 2.1172 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3041 2.1741 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 3.3683 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 -0.0968 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 1.2926 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 0.0391 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4831 -3.1286 -3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7680 -2.7783 -5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -5.2464 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7221 -3.0585 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5131 -1.0846 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -2.1262 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -1.2118 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -2.3368 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -0.6399 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 1.1706 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 0.4323 -4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -0.4317 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9666 -1.7743 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8345 -2.7376 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 -4.2465 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 -1.6110 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -1.7879 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 1.0775 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 1.6219 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 2.3325 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 2.2115 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -4.8708 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -7.8935 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -4.2661 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -3.6491 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 -5.7872 5.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -4.1462 6.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 -5.3156 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -7.8282 5.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -9.0571 7.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 -8.6060 8.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -7.8228 8.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 -7.4780 3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -7.6138 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -8.6234 4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 -6.4178 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4616 -5.0059 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 -4.4194 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 -4.2843 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 -6.3830 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -3.5817 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -6.1164 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -4.7067 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -6.0100 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0122 -2.8571 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -3.3470 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 2.1822 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 1.8786 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 3.1669 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6225 2.0630 3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 0.7185 3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 3.6745 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 2.4561 4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8711 1.2893 6.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 2.5879 6.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 3.1029 8.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 4.3117 6.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 2.0448 7.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 3.7572 8.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 4.2341 5.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 2.4002 5.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 4.0106 7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 2.2442 7.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 4.3975 5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 2.6567 4.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 2.4367 6.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 4.2152 7.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 2.6216 4.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 3.6377 5.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 4.7721 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 5.6566 5.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 4.9609 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 3.9251 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 6.9907 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 6.0795 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 5.1240 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 6.0719 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 8.2023 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 7.1747 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 6.5302 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 8.2512 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1692 6.7904 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8337 8.0152 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7120 9.4821 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0424 9.5207 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 8.4770 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
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22 23 1 0
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34 61 1 0
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100101 1 0
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87 23 1 0
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56 36 1 0
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1111 1 0
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4118 1 0
4119 1 0
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12135 1 0
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14138 1 0
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18144 1 1
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20146 1 1
21147 1 0
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30155 1 6
32156 1 1
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34160 1 1
36161 1 1
38162 1 1
39163 1 0
39164 1 0
40165 1 0
41166 1 6
42167 1 0
43168 1 6
45169 1 6
47170 1 6
48171 1 0
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49173 1 0
50174 1 6
51175 1 0
52176 1 6
53177 1 0
54178 1 1
55179 1 0
56180 1 1
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59182 1 0
59183 1 0
59184 1 0
61185 1 1
66186 1 0
67187 1 0
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68189 1 1
69190 1 0
70191 1 1
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73193 1 0
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75196 1 0
76197 1 6
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78199 1 6
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80202 1 0
81203 1 0
83204 1 6
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85206 1 1
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97221 1 0
97222 1 0
98223 1 0
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99225 1 0
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100227 1 0
100228 1 0
101229 1 0
101230 1 0
102231 1 0
102232 1 0
103233 1 0
103234 1 0
104235 1 0
104236 1 0
105237 1 0
105238 1 0
106239 1 0
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107241 1 0
107242 1 0
108243 1 0
108244 1 0
109245 1 0
109246 1 0
110247 1 0
110248 1 0
110249 1 0
M END
PDB for HMDB0000809 (N-Glycoloylganglioside GM1)HEADER PROTEIN 23-MAY-19 NONE TITLE NULL COMPND MOLECULE: HMDB00809.mol SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-MAY-19 0 HETATM 1 C UNK 0 -14.671 6.545 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.671 5.005 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.337 4.235 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -12.003 5.005 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -12.003 6.545 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.337 7.315 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -12.003 1.925 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.003 0.385 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.670 -0.385 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -9.336 0.385 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.336 1.925 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.670 2.695 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.336 -2.695 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.336 -4.235 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.002 -5.005 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -4.235 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.668 -2.695 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.002 -1.925 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.001 -2.695 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.001 -4.235 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.667 -5.005 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.334 -4.235 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.334 -2.695 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.667 -1.925 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.597 -8.685 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -10.607 -9.865 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.090 -9.598 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.563 -8.150 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -9.553 -6.971 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.070 -7.238 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -13.337 2.695 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -10.670 -1.925 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -11.070 -5.236 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -5.335 -5.005 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.000 -1.925 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.667 -6.545 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.334 -7.315 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -5.335 -1.925 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -2.667 -0.385 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -10.670 7.315 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -13.337 8.855 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -16.005 7.315 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -16.005 4.235 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.670 8.855 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.002 2.695 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -10.670 4.235 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.002 -0.385 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.002 -6.545 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 -13.337 -0.385 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 -8.002 4.235 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -14.671 0.385 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -16.005 -0.385 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -14.671 1.925 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -12.587 -6.971 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -13.576 -8.150 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -13.113 -5.523 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -11.133 -11.312 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.650 -11.580 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.177 -13.027 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -14.693 -13.294 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -13.640 -10.400 0.000 0.00 0.00 O+0 HETATM 62 N UNK 0 -8.100 -10.777 0.000 0.00 0.00 N+0 HETATM 63 O UNK 0 -7.047 -7.883 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -10.143 -12.492 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.584 -10.510 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.594 -11.690 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.057 -9.063 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 1.334 -2.695 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.667 -1.925 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 2.667 -0.385 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 4.001 0.385 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.001 1.925 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.335 2.695 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.335 4.235 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.668 5.005 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 6.668 6.545 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 8.002 7.315 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.002 8.855 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.336 9.625 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 9.336 11.165 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.670 11.935 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 10.670 13.475 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 12.003 14.245 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.003 15.785 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.337 16.555 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 13.337 18.095 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 14.671 18.866 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 14.671 20.406 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 16.005 21.176 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 16.005 22.716 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 4.001 -2.695 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 4.001 -4.235 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 5.335 -5.005 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.335 -6.545 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 6.668 -7.315 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.668 -8.855 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 8.002 -9.625 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.002 -11.165 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 9.336 -11.935 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 9.336 -13.475 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 10.670 -14.245 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 10.670 -15.785 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.003 -16.555 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 12.003 -18.095 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 13.337 -18.866 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 13.337 -20.406 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 14.671 -21.176 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 14.671 -22.716 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 5.335 -0.385 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 5.335 -1.925 0.000 0.00 0.00 O+0 CONECT 1 2 6 42 CONECT 2 1 3 43 CONECT 3 2 4 31 CONECT 4 3 5 CONECT 5 4 6 40 CONECT 6 5 1 41 CONECT 7 8 12 31 CONECT 8 7 9 49 CONECT 9 8 10 32 CONECT 10 9 11 CONECT 11 10 12 45 CONECT 12 11 7 46 CONECT 13 14 18 32 CONECT 14 13 15 33 CONECT 15 14 16 48 CONECT 16 15 17 34 CONECT 17 16 18 CONECT 18 17 13 47 CONECT 19 20 24 38 CONECT 20 19 21 34 CONECT 21 20 22 36 CONECT 22 21 23 CONECT 23 22 24 35 CONECT 24 23 19 39 CONECT 25 26 30 CONECT 26 25 27 57 CONECT 27 26 28 62 CONECT 28 27 29 63 CONECT 29 28 30 CONECT 30 29 25 33 54 CONECT 31 3 7 CONECT 32 9 13 CONECT 33 14 30 CONECT 34 16 20 CONECT 35 23 68 CONECT 36 21 37 CONECT 37 36 CONECT 38 19 CONECT 39 24 CONECT 40 5 44 CONECT 41 6 CONECT 42 1 CONECT 43 2 CONECT 44 40 CONECT 45 11 50 CONECT 46 12 CONECT 47 18 CONECT 48 15 CONECT 49 8 51 CONECT 50 45 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 30 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 26 58 64 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 CONECT 61 58 CONECT 62 27 65 CONECT 63 28 CONECT 64 57 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 35 69 CONECT 69 68 70 91 CONECT 70 69 71 CONECT 71 70 72 109 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 CONECT 91 69 92 110 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 CONECT 109 71 CONECT 110 91 MASTER 0 0 0 0 0 0 0 0 110 0 228 0 END 3D PDB for HMDB0000809 (N-Glycoloylganglioside GM1)COMPND HMDB0000809 HETATM 1 C1 UNL 1 -3.046 7.377 -1.730 1.00 0.00 C HETATM 2 C2 UNL 1 -3.003 6.330 -2.834 1.00 0.00 C HETATM 3 C3 UNL 1 -4.383 5.856 -3.189 1.00 0.00 C HETATM 4 C4 UNL 1 -4.347 4.806 -4.267 1.00 0.00 C HETATM 5 C5 UNL 1 -3.742 5.358 -5.520 1.00 0.00 C HETATM 6 C6 UNL 1 -3.689 4.346 -6.649 1.00 0.00 C HETATM 7 C7 UNL 1 -5.076 3.835 -7.023 1.00 0.00 C HETATM 8 C8 UNL 1 -4.889 2.893 -8.170 1.00 0.00 C HETATM 9 C9 UNL 1 -6.122 2.282 -8.717 1.00 0.00 C HETATM 10 C10 UNL 1 -6.915 1.409 -7.808 1.00 0.00 C HETATM 11 C11 UNL 1 -6.161 0.198 -7.344 1.00 0.00 C HETATM 12 C12 UNL 1 -7.023 -0.680 -6.497 1.00 0.00 C HETATM 13 C13 UNL 1 -7.465 0.002 -5.257 1.00 0.00 C HETATM 14 C14 UNL 1 -8.388 -0.948 -4.451 1.00 0.00 C HETATM 15 C15 UNL 1 -8.758 -0.187 -3.197 1.00 0.00 C HETATM 16 C16 UNL 1 -7.535 0.100 -2.379 1.00 0.00 C HETATM 17 C17 UNL 1 -7.106 1.314 -2.088 1.00 0.00 C HETATM 18 C18 UNL 1 -5.969 1.720 -1.327 1.00 0.00 C HETATM 19 O1 UNL 1 -5.318 2.804 -1.962 1.00 0.00 O HETATM 20 C19 UNL 1 -4.888 0.699 -0.951 1.00 0.00 C HETATM 21 C20 UNL 1 -4.063 0.363 -2.127 1.00 0.00 C HETATM 22 O2 UNL 1 -4.514 -0.571 -3.026 1.00 0.00 O HETATM 23 C21 UNL 1 -4.072 -1.869 -2.700 1.00 0.00 C HETATM 24 O3 UNL 1 -3.266 -2.234 -3.784 1.00 0.00 O HETATM 25 C22 UNL 1 -2.573 -3.405 -3.668 1.00 0.00 C HETATM 26 C23 UNL 1 -2.673 -4.280 -4.899 1.00 0.00 C HETATM 27 O4 UNL 1 -2.168 -3.636 -6.029 1.00 0.00 O HETATM 28 C24 UNL 1 -2.934 -4.183 -2.443 1.00 0.00 C HETATM 29 O5 UNL 1 -2.295 -3.658 -1.351 1.00 0.00 O HETATM 30 C25 UNL 1 -1.679 -4.505 -0.497 1.00 0.00 C HETATM 31 O6 UNL 1 -2.074 -4.208 0.801 1.00 0.00 O HETATM 32 C26 UNL 1 -1.622 -2.977 1.245 1.00 0.00 C HETATM 33 C27 UNL 1 -2.408 -1.793 0.860 1.00 0.00 C HETATM 34 C28 UNL 1 -0.091 -2.795 1.054 1.00 0.00 C HETATM 35 O7 UNL 1 0.215 -2.119 -0.102 1.00 0.00 O HETATM 36 C29 UNL 1 0.787 -0.876 0.008 1.00 0.00 C HETATM 37 O8 UNL 1 0.226 0.046 -0.814 1.00 0.00 O HETATM 38 C30 UNL 1 0.754 0.214 -2.049 1.00 0.00 C HETATM 39 C31 UNL 1 -0.349 0.412 -3.061 1.00 0.00 C HETATM 40 O9 UNL 1 -1.087 1.561 -2.768 1.00 0.00 O HETATM 41 C32 UNL 1 1.677 -0.869 -2.552 1.00 0.00 C HETATM 42 O10 UNL 1 0.943 -1.890 -3.087 1.00 0.00 O HETATM 43 C33 UNL 1 2.736 -1.220 -1.577 1.00 0.00 C HETATM 44 O11 UNL 1 3.293 -2.466 -1.640 1.00 0.00 O HETATM 45 C34 UNL 1 4.651 -2.514 -1.848 1.00 0.00 C HETATM 46 O12 UNL 1 4.866 -3.299 -2.947 1.00 0.00 O HETATM 47 C35 UNL 1 6.130 -3.519 -3.369 1.00 0.00 C HETATM 48 C36 UNL 1 6.176 -5.008 -3.786 1.00 0.00 C HETATM 49 O13 UNL 1 5.258 -5.249 -4.799 1.00 0.00 O HETATM 50 C37 UNL 1 7.243 -3.340 -2.405 1.00 0.00 C HETATM 51 O14 UNL 1 8.078 -4.474 -2.330 1.00 0.00 O HETATM 52 C38 UNL 1 6.891 -2.898 -1.039 1.00 0.00 C HETATM 53 O15 UNL 1 7.720 -3.383 -0.065 1.00 0.00 O HETATM 54 C39 UNL 1 5.409 -3.169 -0.708 1.00 0.00 C HETATM 55 O16 UNL 1 5.210 -2.563 0.504 1.00 0.00 O HETATM 56 C40 UNL 1 2.304 -0.971 -0.151 1.00 0.00 C HETATM 57 N1 UNL 1 2.936 0.224 0.388 1.00 0.00 N HETATM 58 C41 UNL 1 3.658 0.368 1.554 1.00 0.00 C HETATM 59 C42 UNL 1 4.226 1.696 1.913 1.00 0.00 C HETATM 60 O17 UNL 1 3.915 -0.538 2.407 1.00 0.00 O HETATM 61 C43 UNL 1 0.313 -4.271 0.820 1.00 0.00 C HETATM 62 O18 UNL 1 1.549 -4.613 1.212 1.00 0.00 O HETATM 63 C44 UNL 1 1.553 -5.438 2.362 1.00 0.00 C HETATM 64 C45 UNL 1 0.678 -6.593 2.289 1.00 0.00 C HETATM 65 O19 UNL 1 0.124 -7.054 1.233 1.00 0.00 O HETATM 66 O20 UNL 1 0.326 -7.358 3.419 1.00 0.00 O HETATM 67 C46 UNL 1 1.092 -4.557 3.517 1.00 0.00 C HETATM 68 C47 UNL 1 1.278 -5.190 4.861 1.00 0.00 C HETATM 69 O21 UNL 1 1.342 -4.136 5.796 1.00 0.00 O HETATM 70 C48 UNL 1 2.575 -5.956 4.990 1.00 0.00 C HETATM 71 N2 UNL 1 2.327 -7.049 5.896 1.00 0.00 N HETATM 72 C49 UNL 1 3.020 -7.098 7.135 1.00 0.00 C HETATM 73 C50 UNL 1 2.790 -8.217 8.106 1.00 0.00 C HETATM 74 O22 UNL 1 3.829 -6.199 7.420 1.00 0.00 O HETATM 75 C51 UNL 1 3.053 -6.512 3.682 1.00 0.00 C HETATM 76 C52 UNL 1 4.485 -6.956 3.819 1.00 0.00 C HETATM 77 O23 UNL 1 4.632 -7.811 4.918 1.00 0.00 O HETATM 78 C53 UNL 1 5.526 -5.903 3.801 1.00 0.00 C HETATM 79 O24 UNL 1 5.571 -5.070 4.890 1.00 0.00 O HETATM 80 C54 UNL 1 5.497 -5.030 2.564 1.00 0.00 C HETATM 81 O25 UNL 1 5.427 -5.841 1.447 1.00 0.00 O HETATM 82 O26 UNL 1 2.896 -5.698 2.612 1.00 0.00 O HETATM 83 C55 UNL 1 -0.136 -4.504 -0.579 1.00 0.00 C HETATM 84 O27 UNL 1 0.379 -5.551 -1.265 1.00 0.00 O HETATM 85 C56 UNL 1 -4.459 -4.245 -2.296 1.00 0.00 C HETATM 86 O28 UNL 1 -5.000 -5.064 -3.283 1.00 0.00 O HETATM 87 C57 UNL 1 -5.100 -2.864 -2.325 1.00 0.00 C HETATM 88 O29 UNL 1 -5.554 -2.595 -1.002 1.00 0.00 O HETATM 89 N3 UNL 1 -3.983 1.523 -0.045 1.00 0.00 N HETATM 90 C58 UNL 1 -4.055 1.310 1.336 1.00 0.00 C HETATM 91 O30 UNL 1 -4.853 0.451 1.804 1.00 0.00 O HETATM 92 C59 UNL 1 -3.221 2.071 2.274 1.00 0.00 C HETATM 93 C60 UNL 1 -3.576 1.771 3.710 1.00 0.00 C HETATM 94 C61 UNL 1 -2.696 2.612 4.639 1.00 0.00 C HETATM 95 C62 UNL 1 -3.038 2.387 6.060 1.00 0.00 C HETATM 96 C63 UNL 1 -2.296 3.189 7.041 1.00 0.00 C HETATM 97 C64 UNL 1 -0.875 3.069 7.300 1.00 0.00 C HETATM 98 C65 UNL 1 0.142 3.267 6.225 1.00 0.00 C HETATM 99 C66 UNL 1 1.557 3.218 6.844 1.00 0.00 C HETATM 100 C67 UNL 1 2.597 3.387 5.764 1.00 0.00 C HETATM 101 C68 UNL 1 3.998 3.389 6.339 1.00 0.00 C HETATM 102 C69 UNL 1 5.038 3.527 5.261 1.00 0.00 C HETATM 103 C70 UNL 1 4.850 4.802 4.454 1.00 0.00 C HETATM 104 C71 UNL 1 5.922 4.839 3.422 1.00 0.00 C HETATM 105 C72 UNL 1 5.849 6.062 2.504 1.00 0.00 C HETATM 106 C73 UNL 1 4.554 6.097 1.760 1.00 0.00 C HETATM 107 C74 UNL 1 4.294 7.192 0.821 1.00 0.00 C HETATM 108 C75 UNL 1 5.090 7.394 -0.397 1.00 0.00 C HETATM 109 C76 UNL 1 6.540 7.658 -0.308 1.00 0.00 C HETATM 110 C77 UNL 1 6.910 8.862 0.526 1.00 0.00 C HETATM 111 H1 UNL 1 -2.366 7.067 -0.934 1.00 0.00 H HETATM 112 H2 UNL 1 -4.082 7.385 -1.314 1.00 0.00 H HETATM 113 H3 UNL 1 -2.738 8.331 -2.158 1.00 0.00 H HETATM 114 H4 UNL 1 -2.424 6.738 -3.676 1.00 0.00 H HETATM 115 H5 UNL 1 -2.448 5.427 -2.455 1.00 0.00 H HETATM 116 H6 UNL 1 -4.903 5.528 -2.278 1.00 0.00 H HETATM 117 H7 UNL 1 -4.928 6.774 -3.559 1.00 0.00 H HETATM 118 H8 UNL 1 -3.733 3.966 -3.879 1.00 0.00 H HETATM 119 H9 UNL 1 -5.391 4.459 -4.423 1.00 0.00 H HETATM 120 H10 UNL 1 -4.270 6.271 -5.827 1.00 0.00 H HETATM 121 H11 UNL 1 -2.681 5.653 -5.325 1.00 0.00 H HETATM 122 H12 UNL 1 -3.072 3.477 -6.350 1.00 0.00 H HETATM 123 H13 UNL 1 -3.280 4.832 -7.553 1.00 0.00 H HETATM 124 H14 UNL 1 -5.490 3.347 -6.123 1.00 0.00 H HETATM 125 H15 UNL 1 -5.654 4.714 -7.356 1.00 0.00 H HETATM 126 H16 UNL 1 -4.100 2.141 -7.911 1.00 0.00 H HETATM 127 H17 UNL 1 -4.431 3.499 -9.000 1.00 0.00 H HETATM 128 H18 UNL 1 -5.826 1.654 -9.597 1.00 0.00 H HETATM 129 H19 UNL 1 -6.794 3.097 -9.092 1.00 0.00 H HETATM 130 H20 UNL 1 -7.781 1.015 -8.412 1.00 0.00 H HETATM 131 H21 UNL 1 -7.393 1.984 -6.980 1.00 0.00 H HETATM 132 H22 UNL 1 -5.236 0.460 -6.789 1.00 0.00 H HETATM 133 H23 UNL 1 -5.896 -0.389 -8.261 1.00 0.00 H HETATM 134 H24 UNL 1 -7.938 -1.012 -7.075 1.00 0.00 H HETATM 135 H25 UNL 1 -6.471 -1.637 -6.229 1.00 0.00 H HETATM 136 H26 UNL 1 -8.075 0.877 -5.492 1.00 0.00 H HETATM 137 H27 UNL 1 -6.618 0.274 -4.609 1.00 0.00 H HETATM 138 H28 UNL 1 -9.276 -1.108 -5.061 1.00 0.00 H HETATM 139 H29 UNL 1 -7.867 -1.888 -4.256 1.00 0.00 H HETATM 140 H30 UNL 1 -9.428 -0.831 -2.593 1.00 0.00 H HETATM 141 H31 UNL 1 -9.287 0.722 -3.487 1.00 0.00 H HETATM 142 H32 UNL 1 -7.011 -0.743 -2.014 1.00 0.00 H HETATM 143 H33 UNL 1 -7.759 2.117 -2.526 1.00 0.00 H HETATM 144 H34 UNL 1 -6.304 2.174 -0.343 1.00 0.00 H HETATM 145 H35 UNL 1 -4.864 3.368 -1.275 1.00 0.00 H HETATM 146 H36 UNL 1 -5.304 -0.097 -0.415 1.00 0.00 H HETATM 147 H37 UNL 1 -3.829 1.293 -2.739 1.00 0.00 H HETATM 148 H38 UNL 1 -3.052 0.039 -1.732 1.00 0.00 H HETATM 149 H39 UNL 1 -3.417 -1.726 -1.826 1.00 0.00 H HETATM 150 H40 UNL 1 -1.483 -3.129 -3.566 1.00 0.00 H HETATM 151 H41 UNL 1 -3.721 -4.541 -5.154 1.00 0.00 H HETATM 152 H42 UNL 1 -2.159 -5.249 -4.720 1.00 0.00 H HETATM 153 H43 UNL 1 -1.768 -2.778 -5.801 1.00 0.00 H HETATM 154 H44 UNL 1 -2.655 -5.246 -2.544 1.00 0.00 H HETATM 155 H45 UNL 1 -1.925 -5.549 -0.734 1.00 0.00 H HETATM 156 H46 UNL 1 -1.722 -3.058 2.377 1.00 0.00 H HETATM 157 H47 UNL 1 -2.513 -1.085 1.723 1.00 0.00 H HETATM 158 H48 UNL 1 -3.442 -2.126 0.644 1.00 0.00 H HETATM 159 H49 UNL 1 -2.029 -1.212 0.027 1.00 0.00 H HETATM 160 H50 UNL 1 0.296 -2.337 1.946 1.00 0.00 H HETATM 161 H51 UNL 1 0.708 -0.640 1.121 1.00 0.00 H HETATM 162 H52 UNL 1 1.368 1.171 -2.133 1.00 0.00 H HETATM 163 H53 UNL 1 0.027 0.432 -4.111 1.00 0.00 H HETATM 164 H54 UNL 1 -1.086 -0.432 -3.036 1.00 0.00 H HETATM 165 H55 UNL 1 -0.501 2.325 -2.639 1.00 0.00 H HETATM 166 H56 UNL 1 2.211 -0.402 -3.443 1.00 0.00 H HETATM 167 H57 UNL 1 1.397 -2.388 -3.828 1.00 0.00 H HETATM 168 H58 UNL 1 3.624 -0.509 -1.720 1.00 0.00 H HETATM 169 H59 UNL 1 5.125 -1.543 -1.992 1.00 0.00 H HETATM 170 H60 UNL 1 6.320 -2.979 -4.348 1.00 0.00 H HETATM 171 H61 UNL 1 5.847 -5.623 -2.915 1.00 0.00 H HETATM 172 H62 UNL 1 7.185 -5.313 -4.053 1.00 0.00 H HETATM 173 H63 UNL 1 4.328 -5.240 -4.452 1.00 0.00 H HETATM 174 H64 UNL 1 7.926 -2.547 -2.844 1.00 0.00 H HETATM 175 H65 UNL 1 8.482 -4.467 -1.436 1.00 0.00 H HETATM 176 H66 UNL 1 6.967 -1.774 -0.988 1.00 0.00 H HETATM 177 H67 UNL 1 7.835 -2.738 0.703 1.00 0.00 H HETATM 178 H68 UNL 1 5.271 -4.247 -0.746 1.00 0.00 H HETATM 179 H69 UNL 1 5.458 -1.611 0.412 1.00 0.00 H HETATM 180 H70 UNL 1 2.587 -1.788 0.537 1.00 0.00 H HETATM 181 H71 UNL 1 2.802 1.077 -0.232 1.00 0.00 H HETATM 182 H72 UNL 1 5.180 1.622 2.462 1.00 0.00 H HETATM 183 H73 UNL 1 3.473 2.332 2.404 1.00 0.00 H HETATM 184 H74 UNL 1 4.447 2.212 0.933 1.00 0.00 H HETATM 185 H75 UNL 1 -0.399 -4.871 1.499 1.00 0.00 H HETATM 186 H76 UNL 1 -0.498 -7.894 3.506 1.00 0.00 H HETATM 187 H77 UNL 1 0.045 -4.266 3.424 1.00 0.00 H HETATM 188 H78 UNL 1 1.738 -3.649 3.483 1.00 0.00 H HETATM 189 H79 UNL 1 0.390 -5.787 5.149 1.00 0.00 H HETATM 190 H80 UNL 1 0.605 -4.146 6.432 1.00 0.00 H HETATM 191 H81 UNL 1 3.366 -5.316 5.441 1.00 0.00 H HETATM 192 H82 UNL 1 1.662 -7.828 5.711 1.00 0.00 H HETATM 193 H83 UNL 1 2.265 -9.057 7.601 1.00 0.00 H HETATM 194 H84 UNL 1 3.706 -8.606 8.546 1.00 0.00 H HETATM 195 H85 UNL 1 2.124 -7.823 8.897 1.00 0.00 H HETATM 196 H86 UNL 1 2.490 -7.478 3.513 1.00 0.00 H HETATM 197 H87 UNL 1 4.666 -7.614 2.910 1.00 0.00 H HETATM 198 H88 UNL 1 4.083 -8.623 4.722 1.00 0.00 H HETATM 199 H89 UNL 1 6.555 -6.418 3.779 1.00 0.00 H HETATM 200 H90 UNL 1 6.462 -5.006 5.313 1.00 0.00 H HETATM 201 H91 UNL 1 6.440 -4.419 2.559 1.00 0.00 H HETATM 202 H92 UNL 1 4.684 -4.284 2.563 1.00 0.00 H HETATM 203 H93 UNL 1 6.220 -6.383 1.306 1.00 0.00 H HETATM 204 H94 UNL 1 0.088 -3.582 -1.191 1.00 0.00 H HETATM 205 H95 UNL 1 -0.252 -6.116 -1.763 1.00 0.00 H HETATM 206 H96 UNL 1 -4.714 -4.707 -1.321 1.00 0.00 H HETATM 207 H97 UNL 1 -4.771 -6.010 -3.099 1.00 0.00 H HETATM 208 H98 UNL 1 -6.012 -2.857 -2.957 1.00 0.00 H HETATM 209 H99 UNL 1 -6.187 -3.347 -0.789 1.00 0.00 H HETATM 210 HA0 UNL 1 -3.383 2.182 -0.563 1.00 0.00 H HETATM 211 HA1 UNL 1 -2.149 1.879 2.122 1.00 0.00 H HETATM 212 HA2 UNL 1 -3.372 3.167 2.097 1.00 0.00 H HETATM 213 HA3 UNL 1 -4.623 2.063 3.937 1.00 0.00 H HETATM 214 HA4 UNL 1 -3.440 0.718 3.966 1.00 0.00 H HETATM 215 HA5 UNL 1 -2.976 3.675 4.397 1.00 0.00 H HETATM 216 HA6 UNL 1 -1.667 2.456 4.384 1.00 0.00 H HETATM 217 HA7 UNL 1 -2.871 1.289 6.351 1.00 0.00 H HETATM 218 HA8 UNL 1 -4.150 2.588 6.234 1.00 0.00 H HETATM 219 HA9 UNL 1 -2.812 3.103 8.084 1.00 0.00 H HETATM 220 HB0 UNL 1 -2.500 4.312 6.855 1.00 0.00 H HETATM 221 HB1 UNL 1 -0.694 2.045 7.801 1.00 0.00 H HETATM 222 HB2 UNL 1 -0.542 3.757 8.154 1.00 0.00 H HETATM 223 HB3 UNL 1 0.028 4.234 5.761 1.00 0.00 H HETATM 224 HB4 UNL 1 0.184 2.400 5.493 1.00 0.00 H HETATM 225 HB5 UNL 1 1.623 4.011 7.611 1.00 0.00 H HETATM 226 HB6 UNL 1 1.715 2.244 7.345 1.00 0.00 H HETATM 227 HB7 UNL 1 2.439 4.397 5.319 1.00 0.00 H HETATM 228 HB8 UNL 1 2.495 2.657 4.955 1.00 0.00 H HETATM 229 HB9 UNL 1 4.189 2.437 6.866 1.00 0.00 H HETATM 230 HC0 UNL 1 4.155 4.215 7.048 1.00 0.00 H HETATM 231 HC1 UNL 1 5.103 2.622 4.647 1.00 0.00 H HETATM 232 HC2 UNL 1 6.024 3.638 5.787 1.00 0.00 H HETATM 233 HC3 UNL 1 3.871 4.772 3.950 1.00 0.00 H HETATM 234 HC4 UNL 1 4.955 5.657 5.145 1.00 0.00 H HETATM 235 HC5 UNL 1 6.901 4.961 3.971 1.00 0.00 H HETATM 236 HC6 UNL 1 6.011 3.925 2.829 1.00 0.00 H HETATM 237 HC7 UNL 1 5.938 6.991 3.124 1.00 0.00 H HETATM 238 HC8 UNL 1 6.698 6.080 1.821 1.00 0.00 H HETATM 239 HC9 UNL 1 4.409 5.124 1.173 1.00 0.00 H HETATM 240 HD0 UNL 1 3.678 6.072 2.476 1.00 0.00 H HETATM 241 HD1 UNL 1 4.314 8.202 1.372 1.00 0.00 H HETATM 242 HD2 UNL 1 3.192 7.175 0.482 1.00 0.00 H HETATM 243 HD3 UNL 1 4.969 6.530 -1.129 1.00 0.00 H HETATM 244 HD4 UNL 1 4.655 8.251 -1.022 1.00 0.00 H HETATM 245 HD5 UNL 1 7.169 6.790 -0.163 1.00 0.00 H HETATM 246 HD6 UNL 1 6.834 8.015 -1.384 1.00 0.00 H HETATM 247 HD7 UNL 1 7.712 9.482 0.058 1.00 0.00 H HETATM 248 HD8 UNL 1 6.042 9.521 0.700 1.00 0.00 H HETATM 249 HD9 UNL 1 7.347 8.477 1.470 1.00 0.00 H CONECT 1 2 111 112 113 CONECT 2 3 114 115 CONECT 3 4 116 117 CONECT 4 5 118 119 CONECT 5 6 120 121 CONECT 6 7 122 123 CONECT 7 8 124 125 CONECT 8 9 126 127 CONECT 9 10 128 129 CONECT 10 11 130 131 CONECT 11 12 132 133 CONECT 12 13 134 135 CONECT 13 14 136 137 CONECT 14 15 138 139 CONECT 15 16 140 141 CONECT 16 17 17 142 CONECT 17 18 143 CONECT 18 19 20 144 CONECT 19 145 CONECT 20 21 89 146 CONECT 21 22 147 148 CONECT 22 23 CONECT 23 24 87 149 CONECT 24 25 CONECT 25 26 28 150 CONECT 26 27 151 152 CONECT 27 153 CONECT 28 29 85 154 CONECT 29 30 CONECT 30 31 83 155 CONECT 31 32 CONECT 32 33 34 156 CONECT 33 157 158 159 CONECT 34 35 61 160 CONECT 35 36 CONECT 36 37 56 161 CONECT 37 38 CONECT 38 39 41 162 CONECT 39 40 163 164 CONECT 40 165 CONECT 41 42 43 166 CONECT 42 167 CONECT 43 44 56 168 CONECT 44 45 CONECT 45 46 54 169 CONECT 46 47 CONECT 47 48 50 170 CONECT 48 49 171 172 CONECT 49 173 CONECT 50 51 52 174 CONECT 51 175 CONECT 52 53 54 176 CONECT 53 177 CONECT 54 55 178 CONECT 55 179 CONECT 56 57 180 CONECT 57 58 181 CONECT 58 59 60 60 CONECT 59 182 183 184 CONECT 61 62 83 185 CONECT 62 63 CONECT 63 64 67 82 CONECT 64 65 65 66 CONECT 66 186 CONECT 67 68 187 188 CONECT 68 69 70 189 CONECT 69 190 CONECT 70 71 75 191 CONECT 71 72 192 CONECT 72 73 74 74 CONECT 73 193 194 195 CONECT 75 76 82 196 CONECT 76 77 78 197 CONECT 77 198 CONECT 78 79 80 199 CONECT 79 200 CONECT 80 81 201 202 CONECT 81 203 CONECT 83 84 204 CONECT 84 205 CONECT 85 86 87 206 CONECT 86 207 CONECT 87 88 208 CONECT 88 209 CONECT 89 90 210 CONECT 90 91 91 92 CONECT 92 93 211 212 CONECT 93 94 213 214 CONECT 94 95 215 216 CONECT 95 96 217 218 CONECT 96 97 219 220 CONECT 97 98 221 222 CONECT 98 99 223 224 CONECT 99 100 225 226 CONECT 100 101 227 228 CONECT 101 102 229 230 CONECT 102 103 231 232 CONECT 103 104 233 234 CONECT 104 105 235 236 CONECT 105 106 237 238 CONECT 106 107 239 240 CONECT 107 108 241 242 CONECT 108 109 243 244 CONECT 109 110 245 246 CONECT 110 247 248 249 END SMILES for HMDB0000809 (N-Glycoloylganglioside GM1)CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)[C@@H](O)\C=C\CCCCCCCCCCCCCCC INCHI for HMDB0000809 (N-Glycoloylganglioside GM1)InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/b38-36+/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1 3D Structure for HMDB0000809 (N-Glycoloylganglioside GM1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H139N3O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1586.9297 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1585.944340123 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)[C@@H](O)\C=C\CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/b38-36+/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WHRNXVBQVRYAKH-MBNVEIDWSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosyl-N-acylsphingosines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB022257 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17216009 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C01808 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22833548 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Hirabayashi, Yoshio; Nakao, Toru; Matsumoto, Makoto; Obata, Kunihiko; Ando, Susumu. Improved method for large-scale purification of brain gangliosides by Q-Sepharose column chromatography. Immunochemical detection of C-series polysialogangliosides in adult bovine brains. Journal of Chromatography (1988), 445(2), 377-84. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Only showing the first 10 proteins. There are 45 proteins in total.
Enzymes
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
- Gene Name:
- ST8SIA1
- Uniprot ID:
- Q92185
- Molecular weight:
- 40518.655
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
- Gene Name:
- NEU3
- Uniprot ID:
- Q9UQ49
- Molecular weight:
- 48251.5
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
- Gene Name:
- ST3GAL5
- Uniprot ID:
- Q9UNP4
- Molecular weight:
- 45584.69
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
Only showing the first 10 proteins. There are 45 proteins in total.