Showing metabocard for Ganglioside GM1 (d18:0/26:1(17Z)) (HMDB0011889)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:18:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011889 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GM1 (d18:0/26:1(17Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GM1 (d18:0/26:1(17Z)) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GM1 (d18:0/26:1(17Z)) is a GM1 Ganglioside. GM1 (monosialotetrahexosylganglioside), the prototype ganglioside, is a member of the ganglio series of gangliosides which contain one sialic acid residue. GM1 has important physiological properties and impacts neuronal plasticity and repair mechanisms, and the release of neurotrophins in the brain. Besides its function in the physiology of the brain, GM1 acts as the site of binding for both Cholera toxin and E. coli heat-labile enterotoxin (Traveller's diarrhea).[1][2]Antibodies to GM1 are increased in Guillain-Barre syndrome, dementia and lupus but their function is not clear.[3] There is some evidence to suggest these antibodies are associated with diarrhea in Guillain-Barre syndrome.[4]Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))
Mrv0541 02241202272D
115119 0 0 1 0 999 V2000
38.2146 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4997 -7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7856 -7.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0707 -7.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3566 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6417 -7.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9276 -7.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2128 -7.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4987 -7.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7842 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0694 -7.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3553 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6404 -7.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9262 -7.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2447 -8.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9635 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6737 -8.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3923 -8.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1026 -8.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8214 -8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5315 -8.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2502 -8.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9605 -8.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6791 -8.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3893 -8.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1080 -8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8182 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5369 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2472 -8.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9659 -8.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6761 -8.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3948 -8.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4008 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6651 -7.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.1050 -8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2389 -7.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5247 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8099 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0958 -7.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3810 -7.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6668 -7.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9520 -7.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2379 -7.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5231 -7.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8090 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0941 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3800 -7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3807 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1421 -10.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3382 -11.6197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7422 -12.1902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9383 -12.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7304 -13.2224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3264 -12.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1302 -11.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1183 -12.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9264 -14.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3424 -13.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -11.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3501 -10.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9180 -10.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1141 -10.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5182 -11.5109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7143 -12.3122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5063 -12.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1023 -11.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9062 -11.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8943 -12.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7024 -13.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7261 -11.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1260 -9.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1581 -13.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 -14.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4177 -13.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5598 -10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3430 -10.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5103 -11.6547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2936 -11.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9096 -11.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7423 -10.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9590 -10.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3583 -10.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6928 -11.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4609 -12.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4040 -9.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3950 -14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8965 -15.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2164 -16.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0780 -15.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7580 -14.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2566 -14.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9367 -13.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1182 -13.2201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6196 -13.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9395 -14.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4409 -15.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6224 -15.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1069 -15.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4377 -16.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3314 -14.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7608 -16.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4698 -12.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0312 -11.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1706 -12.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0752 -14.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3873 -8.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0944 -8.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0799 -9.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7870 -10.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5086 -9.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5231 -8.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8161 -8.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2157 -10.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7725 -10.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 -8.7584 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
17 34 1 6 0 0 0
35 32 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 34 1 0 0 0 0
47 48 2 0 0 0 0
14 36 1 0 0 0 0
50 49 1 1 0 0 0
49 60 1 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 52 1 0 0 0 0
51 59 1 1 0 0 0
52 53 1 0 0 0 0
52 58 1 1 0 0 0
53 54 1 0 0 0 0
53 57 1 6 0 0 0
54 55 1 0 0 0 0
54 56 1 1 0 0 0
62 61 1 1 0 0 0
61 71 1 0 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
63 70 1 1 0 0 0
64 65 1 0 0 0 0
64 56 1 1 0 0 0
65 66 1 0 0 0 0
65 69 1 6 0 0 0
66 67 1 0 0 0 0
66 68 1 1 0 0 0
72 69 1 0 0 0 0
73 72 1 0 0 0 0
74 72 2 0 0 0 0
76 75 1 1 0 0 0
75 85 1 0 0 0 0
76 77 1 0 0 0 0
76 81 1 0 0 0 0
77 78 1 0 0 0 0
77 68 1 1 0 0 0
78 79 1 0 0 0 0
78 84 1 1 0 0 0
79 80 1 0 0 0 0
79 83 1 6 0 0 0
80 81 1 0 0 0 0
80 82 1 1 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
90 95 1 0 0 0 0
91 92 1 0 0 0 0
91105 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93102 1 1 0 0 0
93 84 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96101 1 6 0 0 0
97 98 1 0 0 0 0
97100 1 1 0 0 0
98 99 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
107106 1 1 0 0 0
106115 1 0 0 0 0
107108 1 0 0 0 0
107112 1 0 0 0 0
108109 1 0 0 0 0
108 82 1 6 0 0 0
109110 1 0 0 0 0
109114 1 1 0 0 0
110111 1 0 0 0 0
110113 1 6 0 0 0
111112 1 0 0 0 0
111 15 1 1 0 0 0
M END
3D MOL for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))HMDB0011889
RDKit 3D
Ganglioside GM1 (d18:0/26:1(17Z))
263267 0 0 0 0 0 0 0 0999 V2000
4.3164 -6.8127 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -5.6534 -3.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -4.3027 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.1671 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -2.8136 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -2.7423 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -1.4172 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 -1.4332 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -0.0551 2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 0.7734 3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 0.5827 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 0.7113 4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 2.0653 5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 2.4426 6.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 3.8567 6.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 4.8774 5.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 6.0991 5.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 5.5159 4.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 6.4567 4.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 5.6028 3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 5.0114 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 4.1141 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 3.6433 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 2.6889 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 2.3424 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 1.3753 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 0.5870 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 1.4082 -4.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 0.6383 -5.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 0.0430 -5.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -0.8668 -5.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -0.5740 -4.1059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1624 -1.2247 -3.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -2.5553 -2.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0464 -3.3130 -4.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -3.1643 -4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -2.8752 -2.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3615 -2.9230 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -4.1955 -1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8800 -4.5219 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 -5.1259 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6346 -5.6900 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 -6.2499 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -3.9447 1.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5221 -2.8669 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -1.9356 1.0118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6893 -2.5978 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5505 -1.8353 1.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9191 -2.4482 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8543 -1.7649 2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6422 -0.4163 1.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9366 -0.0040 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 -0.3889 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4438 -1.2943 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9575 -0.9162 -2.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4050 -1.0021 -2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8461 -0.0401 -3.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3404 -0.1323 -3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7007 0.8640 -4.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0515 -0.0090 -4.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8210 0.2394 -5.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2605 -1.2625 -4.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0156 -2.2504 -5.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 -1.8001 -3.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2472 -1.9429 -3.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 -0.7136 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8111 0.5323 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 0.4739 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 1.6996 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -0.5526 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -4.1056 1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0754 -3.3028 2.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 -4.0085 3.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7027 -4.2645 4.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -3.5990 4.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -5.1855 5.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -2.9396 4.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -3.5755 5.5425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5363 -2.6071 6.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -4.8369 5.2433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4328 -5.6540 6.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3708 -5.6956 7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -6.6135 8.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -5.0776 7.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -5.5690 4.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -6.2636 3.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4305 -7.2073 2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -7.0328 3.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9147 -6.3066 4.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.2624 6.2584 -5.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2395 10.0526 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2614 4.7080 5.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8909 1.9896 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 3.3195 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9758 1.8599 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3631 3.8019 -6.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6350 1.7785 -6.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4845 5.1864 -5.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 4.5441 -4.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2219 6.7213 -6.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3386 6.1481 -5.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3353 6.3731 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 8.3253 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8892 9.1006 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9342 7.9278 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0150 10.9336 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 10.0654 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9713 12.2295 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 10.3441 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0686 12.4287 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 12.5108 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 11.1195 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 12.7011 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
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115262 1 0
115263 1 0
M END
3D SDF for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))
Mrv0541 02241202272D
115119 0 0 1 0 999 V2000
38.2146 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4997 -7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7856 -7.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0707 -7.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3566 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6417 -7.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9276 -7.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2128 -7.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4987 -7.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7842 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0694 -7.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3553 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6404 -7.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9262 -7.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2447 -8.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9635 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6737 -8.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3923 -8.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1026 -8.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8214 -8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5315 -8.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2502 -8.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9605 -8.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6791 -8.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3893 -8.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1080 -8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.5369 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2472 -8.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9659 -8.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6761 -8.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3948 -8.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4008 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6651 -7.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.1050 -8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2389 -7.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5247 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8099 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0958 -7.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3810 -7.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6668 -7.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.2379 -7.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5231 -7.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8090 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0941 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3800 -7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3807 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1421 -10.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3382 -11.6197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7422 -12.1902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9383 -12.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7304 -13.2224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3264 -12.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1302 -11.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1183 -12.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9264 -14.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3424 -13.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -11.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3501 -10.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9180 -10.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1141 -10.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5182 -11.5109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7143 -12.3122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5063 -12.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1023 -11.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9062 -11.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8943 -12.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7024 -13.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7261 -11.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1260 -9.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1581 -13.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 -14.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4177 -13.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5598 -10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3430 -10.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5103 -11.6547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2936 -11.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9096 -11.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7423 -10.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9590 -10.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3583 -10.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6928 -11.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4609 -12.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4040 -9.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3950 -14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8965 -15.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2164 -16.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0780 -15.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7580 -14.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2566 -14.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9367 -13.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1182 -13.2201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6196 -13.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9395 -14.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4409 -15.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6224 -15.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1069 -15.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4377 -16.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3314 -14.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7608 -16.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4698 -12.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0312 -11.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1706 -12.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0752 -14.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3873 -8.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0944 -8.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0799 -9.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7870 -10.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5086 -9.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5231 -8.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8161 -8.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2157 -10.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7725 -10.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 -8.7584 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
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18 17 1 0 0 0 0
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20 19 1 0 0 0 0
21 20 1 0 0 0 0
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29 28 1 0 0 0 0
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31 30 1 0 0 0 0
32 31 1 0 0 0 0
18 33 1 1 0 0 0
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54 56 1 1 0 0 0
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102103 2 0 0 0 0
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108109 1 0 0 0 0
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110113 1 6 0 0 0
111112 1 0 0 0 0
111 15 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011889
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]3CC(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)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C82H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(95)84-54(55(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-106-78-70(102)68(100)73(60(48-88)109-78)112-80-71(103)76(115-82(81(104)105)44-56(93)63(83-52(4)91)75(114-82)64(96)57(94)45-85)74(61(49-89)110-80)113-77-53(43-51(3)90)72(66(98)59(47-87)107-77)111-79-69(101)67(99)65(97)58(46-86)108-79/h19-20,53-61,63-80,85-89,92-94,96-103H,5-18,21-50H2,1-4H3,(H,83,91)(H,84,95)(H,104,105)/b20-19-/t53-,54+,55-,56+,57-,58-,59-,60-,61-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75?,76-,77+,78-,79+,80+,82+/m1/s1
> <INCHI_KEY>
BCVQKPMDIRSNIV-NRKYKQDBSA-N
> <FORMULA>
C82H148N2O31
> <MOLECULAR_WEIGHT>
1658.0473
> <EXACT_MASS>
1657.006606028
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
186.75027993411572
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
6.398300158333335
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.748133532689511
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8201219707706384
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377556084525
> <JCHEM_POLAR_SURFACE_AREA>
528.5500000000001
> <JCHEM_REFRACTIVITY>
414.7941999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
61
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))HMDB0011889
RDKit 3D
Ganglioside GM1 (d18:0/26:1(17Z))
263267 0 0 0 0 0 0 0 0999 V2000
4.3164 -6.8127 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -5.6534 -3.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -4.3027 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.1671 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -2.8136 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -2.7423 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -1.4172 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 -1.4332 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -0.0551 2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 0.7734 3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 0.5827 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 0.7113 4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 2.0653 5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 2.4426 6.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 3.8567 6.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 4.8774 5.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 6.0991 5.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 5.5159 4.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 6.4567 4.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 5.6028 3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 5.0114 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 4.1141 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 3.6433 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 2.6889 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 2.3424 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 1.3753 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 0.5870 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 1.4082 -4.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 0.6383 -5.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 0.0430 -5.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -0.8668 -5.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -0.5740 -4.1059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1624 -1.2247 -3.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -2.5553 -2.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0464 -3.3130 -4.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -3.1643 -4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -2.8752 -2.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3615 -2.9230 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -4.1955 -1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8800 -4.5219 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 -5.1259 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6346 -5.6900 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 -6.2499 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -3.9447 1.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5221 -2.8669 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -1.9356 1.0118 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6893 -2.5978 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5505 -1.8353 1.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9191 -2.4482 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8543 -1.7649 2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6422 -0.4163 1.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9366 -0.0040 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 -0.3889 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4438 -1.2943 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9575 -0.9162 -2.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4050 -1.0021 -2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8461 -0.0401 -3.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3404 -0.1323 -3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7007 0.8640 -4.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0515 -0.0090 -4.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8210 0.2394 -5.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2605 -1.2625 -4.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0156 -2.2504 -5.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 -1.8001 -3.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2472 -1.9429 -3.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 -0.7136 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8111 0.5323 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 0.4739 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 1.6996 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -0.5526 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -4.1056 1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0754 -3.3028 2.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 -4.0085 3.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7027 -4.2645 4.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -3.5990 4.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -5.1855 5.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -2.9396 4.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -3.5755 5.5425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5363 -2.6071 6.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -4.8369 5.2433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4328 -5.6540 6.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3708 -5.6956 7.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -6.6135 8.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -5.0776 7.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -5.5690 4.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -6.2636 3.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4305 -7.2073 2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -7.0328 3.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9147 -6.3066 4.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -7.4691 2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -6.3299 2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 -4.9531 3.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8081 -4.3457 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1478 -5.5727 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7565 -2.0476 -3.7047 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1768 -2.7678 -4.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -0.7518 -4.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8323 0.2811 -3.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 1.6408 -6.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5609 0.8651 -7.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 1.7488 -5.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 2.8005 -6.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 2.6287 -6.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 3.8510 -6.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5396 4.9380 -5.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2624 6.2584 -5.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 7.0192 -4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 8.3591 -3.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 8.7655 -2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2395 10.0526 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 10.1214 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 11.3165 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 11.2621 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 12.4377 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 12.2233 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6464 -7.6904 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 -6.5449 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -7.1859 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -5.7544 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -5.7262 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -3.5267 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 -4.2552 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 -4.2277 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 -4.9999 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -2.7188 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 -2.0451 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -2.9604 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 -3.5272 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -0.6171 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -1.1614 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0150 10.9336 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1731 11.4744 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 12.2295 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 10.3441 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 11.2402 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 13.4170 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0358 12.5108 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 11.1195 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 12.7011 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
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115263 1 0
M END
PDB for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 71.334 -13.332 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 69.999 -14.101 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 68.666 -13.330 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 67.332 -14.099 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 65.999 -13.328 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 64.665 -14.097 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 63.332 -13.326 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 61.997 -14.095 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 60.664 -13.324 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 59.331 -13.322 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 57.996 -14.091 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 56.663 -13.320 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 55.329 -14.089 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 53.996 -13.318 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 34.057 -15.696 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 35.399 -16.453 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 36.724 -15.669 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 38.066 -16.425 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 39.392 -15.641 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 40.733 -16.398 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 42.059 -15.614 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 43.400 -16.370 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 44.726 -15.586 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 46.068 -16.342 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 47.393 -15.558 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 48.735 -16.315 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 50.061 -15.531 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 51.402 -16.287 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 52.728 -15.503 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 54.070 -16.260 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 55.395 -15.476 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 56.737 -16.232 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 38.081 -17.965 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 36.708 -14.129 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 58.063 -15.448 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 52.713 -14.142 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 51.379 -13.371 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 50.045 -14.140 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 48.712 -13.369 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 47.378 -14.138 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 46.045 -13.367 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 44.710 -14.136 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 43.377 -13.364 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 42.043 -14.133 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 40.710 -13.362 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 39.376 -14.131 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 38.043 -13.360 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 38.044 -11.820 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 15.199 -20.194 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.565 -21.690 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.452 -22.755 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.818 -24.251 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.297 -24.682 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.409 -23.617 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 17.043 -22.121 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 18.887 -24.048 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 16.663 -26.178 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 13.706 -25.316 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 12.974 -22.324 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 13.720 -19.763 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 20.380 -18.926 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 20.746 -20.422 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 19.634 -21.487 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 20.000 -22.983 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 21.478 -23.414 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 22.591 -22.349 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 22.225 -20.853 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 24.069 -22.780 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 21.844 -24.798 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 18.155 -21.056 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 18.902 -18.495 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 20.828 -25.808 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 21.195 -27.192 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 19.446 -25.432 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 23.445 -19.764 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 24.907 -20.247 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 25.219 -21.755 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 26.681 -22.239 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 27.831 -21.214 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 27.519 -19.706 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 26.057 -19.223 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 28.669 -18.682 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 29.293 -21.698 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 26.994 -23.747 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 23.154 -18.359 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 32.471 -27.902 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 31.540 -29.129 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 32.137 -30.548 0.000 0.00 0.00 O+0 HETATM 89 N UNK 0 30.012 -28.936 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 29.415 -27.517 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 30.346 -26.290 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 29.749 -24.870 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 28.221 -24.678 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 27.290 -25.904 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 27.887 -27.324 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 26.956 -28.551 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 25.428 -28.358 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 24.466 -29.627 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 25.084 -31.094 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 24.885 -26.854 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 27.553 -29.970 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 28.877 -23.372 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 28.058 -22.108 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 30.185 -23.258 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 31.874 -26.482 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 28.723 -15.603 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 30.043 -16.396 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 30.016 -17.936 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 31.336 -18.729 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 32.683 -17.983 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 32.710 -16.443 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 31.390 -15.650 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 34.003 -18.776 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 31.309 -20.269 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 27.376 -16.349 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 36 CONECT 15 16 111 CONECT 16 15 17 CONECT 17 16 18 34 CONECT 18 17 19 33 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 35 CONECT 33 18 CONECT 34 17 47 CONECT 35 32 CONECT 36 37 14 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 34 48 CONECT 48 47 CONECT 49 50 60 CONECT 50 49 51 55 CONECT 51 50 52 59 CONECT 52 51 53 58 CONECT 53 52 54 57 CONECT 54 53 55 56 CONECT 55 50 54 CONECT 56 54 64 CONECT 57 53 CONECT 58 52 CONECT 59 51 CONECT 60 49 CONECT 61 62 71 CONECT 62 61 63 67 CONECT 63 62 64 70 CONECT 64 63 65 56 CONECT 65 64 66 69 CONECT 66 65 67 68 CONECT 67 62 66 CONECT 68 66 77 CONECT 69 65 72 CONECT 70 63 CONECT 71 61 CONECT 72 69 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 76 85 CONECT 76 75 77 81 CONECT 77 76 78 68 CONECT 78 77 79 84 CONECT 79 78 80 83 CONECT 80 79 81 82 CONECT 81 76 80 CONECT 82 80 108 CONECT 83 79 CONECT 84 78 93 CONECT 85 75 CONECT 86 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 91 95 CONECT 91 90 92 105 CONECT 92 91 93 CONECT 93 92 94 102 84 CONECT 94 93 95 CONECT 95 90 94 96 CONECT 96 95 97 101 CONECT 97 96 98 100 CONECT 98 97 99 CONECT 99 98 CONECT 100 97 CONECT 101 96 CONECT 102 93 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 91 CONECT 106 107 115 CONECT 107 106 108 112 CONECT 108 107 109 82 CONECT 109 108 110 114 CONECT 110 109 111 113 CONECT 111 110 112 15 CONECT 112 107 111 CONECT 113 110 CONECT 114 109 CONECT 115 106 MASTER 0 0 0 0 0 0 0 0 115 0 238 0 END 3D PDB for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))COMPND HMDB0011889 HETATM 1 C1 UNL 1 4.316 -6.813 -2.735 1.00 0.00 C HETATM 2 C2 UNL 1 3.920 -5.653 -3.594 1.00 0.00 C HETATM 3 C3 UNL 1 4.227 -4.303 -2.987 1.00 0.00 C HETATM 4 C4 UNL 1 3.485 -4.167 -1.670 1.00 0.00 C HETATM 5 C5 UNL 1 3.733 -2.814 -1.048 1.00 0.00 C HETATM 6 C6 UNL 1 3.006 -2.742 0.280 1.00 0.00 C HETATM 7 C7 UNL 1 3.194 -1.417 0.938 1.00 0.00 C HETATM 8 C8 UNL 1 2.482 -1.433 2.302 1.00 0.00 C HETATM 9 C9 UNL 1 2.746 -0.055 2.845 1.00 0.00 C HETATM 10 C10 UNL 1 1.824 0.773 3.210 1.00 0.00 C HETATM 11 C11 UNL 1 0.357 0.583 3.197 1.00 0.00 C HETATM 12 C12 UNL 1 -0.212 0.711 4.625 1.00 0.00 C HETATM 13 C13 UNL 1 0.179 2.065 5.092 1.00 0.00 C HETATM 14 C14 UNL 1 -0.223 2.443 6.519 1.00 0.00 C HETATM 15 C15 UNL 1 0.422 3.857 6.630 1.00 0.00 C HETATM 16 C16 UNL 1 -0.240 4.877 5.803 1.00 0.00 C HETATM 17 C17 UNL 1 0.697 6.099 5.500 1.00 0.00 C HETATM 18 C18 UNL 1 1.740 5.516 4.565 1.00 0.00 C HETATM 19 C19 UNL 1 2.758 6.457 4.041 1.00 0.00 C HETATM 20 C20 UNL 1 3.688 5.603 3.088 1.00 0.00 C HETATM 21 C21 UNL 1 2.819 5.011 2.053 1.00 0.00 C HETATM 22 C22 UNL 1 3.534 4.114 1.038 1.00 0.00 C HETATM 23 C23 UNL 1 2.445 3.643 0.083 1.00 0.00 C HETATM 24 C24 UNL 1 2.917 2.689 -0.952 1.00 0.00 C HETATM 25 C25 UNL 1 1.784 2.342 -1.902 1.00 0.00 C HETATM 26 C26 UNL 1 2.232 1.375 -2.929 1.00 0.00 C HETATM 27 O1 UNL 1 3.152 0.587 -2.670 1.00 0.00 O HETATM 28 N1 UNL 1 1.591 1.408 -4.169 1.00 0.00 N HETATM 29 C27 UNL 1 1.794 0.638 -5.367 1.00 0.00 C HETATM 30 C28 UNL 1 0.591 0.043 -5.946 1.00 0.00 C HETATM 31 O2 UNL 1 -0.124 -0.867 -5.268 1.00 0.00 O HETATM 32 C29 UNL 1 -0.774 -0.574 -4.106 1.00 0.00 C HETATM 33 O3 UNL 1 -0.162 -1.225 -3.053 1.00 0.00 O HETATM 34 C30 UNL 1 -0.422 -2.555 -2.975 1.00 0.00 C HETATM 35 C31 UNL 1 0.046 -3.313 -4.223 1.00 0.00 C HETATM 36 O4 UNL 1 1.401 -3.164 -4.457 1.00 0.00 O HETATM 37 C32 UNL 1 -1.898 -2.875 -2.837 1.00 0.00 C HETATM 38 O5 UNL 1 -2.361 -2.923 -1.542 1.00 0.00 O HETATM 39 C33 UNL 1 -2.542 -4.195 -1.023 1.00 0.00 C HETATM 40 O6 UNL 1 -3.880 -4.522 -1.007 1.00 0.00 O HETATM 41 C34 UNL 1 -4.290 -5.126 0.193 1.00 0.00 C HETATM 42 C35 UNL 1 -5.635 -5.690 0.139 1.00 0.00 C HETATM 43 O7 UNL 1 -5.962 -6.250 1.397 1.00 0.00 O HETATM 44 C36 UNL 1 -4.111 -3.945 1.194 1.00 0.00 C HETATM 45 O8 UNL 1 -4.522 -2.867 0.487 1.00 0.00 O HETATM 46 C37 UNL 1 -5.352 -1.936 1.012 1.00 0.00 C HETATM 47 O9 UNL 1 -6.689 -2.598 0.869 1.00 0.00 O HETATM 48 C38 UNL 1 -7.551 -1.835 1.685 1.00 0.00 C HETATM 49 C39 UNL 1 -8.919 -2.448 1.589 1.00 0.00 C HETATM 50 O10 UNL 1 -9.854 -1.765 2.353 1.00 0.00 O HETATM 51 C40 UNL 1 -7.642 -0.416 1.139 1.00 0.00 C HETATM 52 O11 UNL 1 -8.937 -0.004 0.898 1.00 0.00 O HETATM 53 C41 UNL 1 -6.880 -0.389 -0.205 1.00 0.00 C HETATM 54 O12 UNL 1 -7.444 -1.294 -1.044 1.00 0.00 O HETATM 55 C42 UNL 1 -7.958 -0.916 -2.245 1.00 0.00 C HETATM 56 O13 UNL 1 -9.405 -1.002 -2.197 1.00 0.00 O HETATM 57 C43 UNL 1 -9.846 -0.040 -3.102 1.00 0.00 C HETATM 58 C44 UNL 1 -11.340 -0.132 -3.343 1.00 0.00 C HETATM 59 O14 UNL 1 -11.701 0.864 -4.256 1.00 0.00 O HETATM 60 C45 UNL 1 -9.051 -0.009 -4.366 1.00 0.00 C HETATM 61 O15 UNL 1 -9.821 0.239 -5.504 1.00 0.00 O HETATM 62 C46 UNL 1 -8.261 -1.263 -4.643 1.00 0.00 C HETATM 63 O16 UNL 1 -9.016 -2.250 -5.274 1.00 0.00 O HETATM 64 C47 UNL 1 -7.599 -1.800 -3.387 1.00 0.00 C HETATM 65 O17 UNL 1 -6.247 -1.943 -3.534 1.00 0.00 O HETATM 66 C48 UNL 1 -5.425 -0.714 0.195 1.00 0.00 C HETATM 67 C49 UNL 1 -4.811 0.532 0.675 1.00 0.00 C HETATM 68 C50 UNL 1 -3.363 0.474 0.912 1.00 0.00 C HETATM 69 C51 UNL 1 -2.657 1.700 1.348 1.00 0.00 C HETATM 70 O18 UNL 1 -2.760 -0.553 0.754 1.00 0.00 O HETATM 71 C52 UNL 1 -2.638 -4.106 1.495 1.00 0.00 C HETATM 72 O19 UNL 1 -2.075 -3.303 2.432 1.00 0.00 O HETATM 73 C53 UNL 1 -1.669 -4.009 3.590 1.00 0.00 C HETATM 74 C54 UNL 1 -2.703 -4.264 4.558 1.00 0.00 C HETATM 75 O20 UNL 1 -3.794 -3.599 4.498 1.00 0.00 O HETATM 76 O21 UNL 1 -2.681 -5.185 5.605 1.00 0.00 O HETATM 77 C55 UNL 1 -0.759 -2.940 4.285 1.00 0.00 C HETATM 78 C56 UNL 1 -0.274 -3.575 5.542 1.00 0.00 C HETATM 79 O22 UNL 1 0.536 -2.607 6.193 1.00 0.00 O HETATM 80 C57 UNL 1 0.545 -4.837 5.243 1.00 0.00 C HETATM 81 N2 UNL 1 0.433 -5.654 6.457 1.00 0.00 N HETATM 82 C58 UNL 1 1.371 -5.696 7.501 1.00 0.00 C HETATM 83 C59 UNL 1 1.058 -6.614 8.666 1.00 0.00 C HETATM 84 O23 UNL 1 2.437 -5.078 7.606 1.00 0.00 O HETATM 85 C60 UNL 1 0.049 -5.569 4.074 1.00 0.00 C HETATM 86 C61 UNL 1 1.084 -6.264 3.212 1.00 0.00 C HETATM 87 O24 UNL 1 0.430 -7.207 2.357 1.00 0.00 O HETATM 88 C62 UNL 1 2.134 -7.033 3.912 1.00 0.00 C HETATM 89 O25 UNL 1 2.915 -6.307 4.799 1.00 0.00 O HETATM 90 C63 UNL 1 3.124 -7.469 2.808 1.00 0.00 C HETATM 91 O26 UNL 1 3.687 -6.330 2.210 1.00 0.00 O HETATM 92 O27 UNL 1 -0.804 -4.953 3.211 1.00 0.00 O HETATM 93 C64 UNL 1 -1.808 -4.346 0.245 1.00 0.00 C HETATM 94 O28 UNL 1 -1.148 -5.573 0.279 1.00 0.00 O HETATM 95 C65 UNL 1 -2.757 -2.048 -3.705 1.00 0.00 C HETATM 96 O29 UNL 1 -3.177 -2.768 -4.865 1.00 0.00 O HETATM 97 C66 UNL 1 -2.247 -0.752 -4.191 1.00 0.00 C HETATM 98 O30 UNL 1 -2.832 0.281 -3.398 1.00 0.00 O HETATM 99 C67 UNL 1 2.509 1.641 -6.352 1.00 0.00 C HETATM 100 O31 UNL 1 2.561 0.865 -7.551 1.00 0.00 O HETATM 101 C68 UNL 1 3.930 1.749 -5.890 1.00 0.00 C HETATM 102 C69 UNL 1 4.767 2.801 -6.567 1.00 0.00 C HETATM 103 C70 UNL 1 6.159 2.629 -6.034 1.00 0.00 C HETATM 104 C71 UNL 1 7.067 3.851 -6.256 1.00 0.00 C HETATM 105 C72 UNL 1 6.540 4.938 -5.397 1.00 0.00 C HETATM 106 C73 UNL 1 7.262 6.258 -5.320 1.00 0.00 C HETATM 107 C74 UNL 1 6.498 7.019 -4.271 1.00 0.00 C HETATM 108 C75 UNL 1 6.957 8.359 -3.848 1.00 0.00 C HETATM 109 C76 UNL 1 6.004 8.766 -2.736 1.00 0.00 C HETATM 110 C77 UNL 1 6.239 10.053 -2.057 1.00 0.00 C HETATM 111 C78 UNL 1 5.151 10.121 -0.967 1.00 0.00 C HETATM 112 C79 UNL 1 5.218 11.317 -0.097 1.00 0.00 C HETATM 113 C80 UNL 1 4.117 11.262 0.966 1.00 0.00 C HETATM 114 C81 UNL 1 4.149 12.438 1.874 1.00 0.00 C HETATM 115 C82 UNL 1 3.006 12.223 2.884 1.00 0.00 C HETATM 116 H1 UNL 1 4.646 -7.690 -3.323 1.00 0.00 H HETATM 117 H2 UNL 1 5.109 -6.545 -2.029 1.00 0.00 H HETATM 118 H3 UNL 1 3.422 -7.186 -2.155 1.00 0.00 H HETATM 119 H4 UNL 1 4.411 -5.754 -4.597 1.00 0.00 H HETATM 120 H5 UNL 1 2.808 -5.726 -3.751 1.00 0.00 H HETATM 121 H6 UNL 1 3.938 -3.527 -3.694 1.00 0.00 H HETATM 122 H7 UNL 1 5.335 -4.255 -2.828 1.00 0.00 H HETATM 123 H8 UNL 1 2.404 -4.228 -1.920 1.00 0.00 H HETATM 124 H9 UNL 1 3.700 -5.000 -1.001 1.00 0.00 H HETATM 125 H10 UNL 1 4.809 -2.719 -0.852 1.00 0.00 H HETATM 126 H11 UNL 1 3.363 -2.045 -1.761 1.00 0.00 H HETATM 127 H12 UNL 1 1.932 -2.960 0.204 1.00 0.00 H HETATM 128 H13 UNL 1 3.459 -3.527 0.931 1.00 0.00 H HETATM 129 H14 UNL 1 2.746 -0.617 0.316 1.00 0.00 H HETATM 130 H15 UNL 1 4.271 -1.161 1.078 1.00 0.00 H HETATM 131 H16 UNL 1 1.412 -1.606 2.128 1.00 0.00 H HETATM 132 H17 UNL 1 2.894 -2.203 2.952 1.00 0.00 H HETATM 133 H18 UNL 1 3.798 0.284 2.945 1.00 0.00 H HETATM 134 H19 UNL 1 2.162 1.774 3.552 1.00 0.00 H HETATM 135 H20 UNL 1 -0.007 -0.318 2.710 1.00 0.00 H HETATM 136 H21 UNL 1 -0.075 1.447 2.647 1.00 0.00 H HETATM 137 H22 UNL 1 -1.323 0.634 4.566 1.00 0.00 H HETATM 138 H23 UNL 1 0.137 -0.085 5.275 1.00 0.00 H HETATM 139 H24 UNL 1 1.319 2.036 5.181 1.00 0.00 H HETATM 140 H25 UNL 1 -0.159 2.792 4.360 1.00 0.00 H HETATM 141 H26 UNL 1 -1.292 2.490 6.636 1.00 0.00 H HETATM 142 H27 UNL 1 0.319 1.815 7.225 1.00 0.00 H HETATM 143 H28 UNL 1 0.323 4.078 7.729 1.00 0.00 H HETATM 144 H29 UNL 1 1.489 3.700 6.459 1.00 0.00 H HETATM 145 H30 UNL 1 -0.673 4.612 4.851 1.00 0.00 H HETATM 146 H31 UNL 1 -1.088 5.318 6.411 1.00 0.00 H HETATM 147 H32 UNL 1 1.161 6.366 6.444 1.00 0.00 H HETATM 148 H33 UNL 1 0.105 6.902 5.101 1.00 0.00 H HETATM 149 H34 UNL 1 1.107 5.116 3.701 1.00 0.00 H HETATM 150 H35 UNL 1 2.261 4.708 5.076 1.00 0.00 H HETATM 151 H36 UNL 1 2.415 7.341 3.517 1.00 0.00 H HETATM 152 H37 UNL 1 3.447 6.758 4.853 1.00 0.00 H HETATM 153 H38 UNL 1 4.159 4.815 3.701 1.00 0.00 H HETATM 154 H39 UNL 1 4.447 6.322 2.755 1.00 0.00 H HETATM 155 H40 UNL 1 2.152 4.266 2.572 1.00 0.00 H HETATM 156 H41 UNL 1 2.154 5.739 1.575 1.00 0.00 H HETATM 157 H42 UNL 1 4.238 4.709 0.466 1.00 0.00 H HETATM 158 H43 UNL 1 3.940 3.265 1.582 1.00 0.00 H HETATM 159 H44 UNL 1 1.961 4.558 -0.370 1.00 0.00 H HETATM 160 H45 UNL 1 1.615 3.152 0.642 1.00 0.00 H HETATM 161 H46 UNL 1 3.756 3.105 -1.524 1.00 0.00 H HETATM 162 H47 UNL 1 3.254 1.754 -0.478 1.00 0.00 H HETATM 163 H48 UNL 1 0.891 1.990 -1.358 1.00 0.00 H HETATM 164 H49 UNL 1 1.474 3.319 -2.374 1.00 0.00 H HETATM 165 H50 UNL 1 0.834 2.171 -4.265 1.00 0.00 H HETATM 166 H51 UNL 1 2.592 -0.105 -5.153 1.00 0.00 H HETATM 167 H52 UNL 1 0.927 -0.482 -6.913 1.00 0.00 H HETATM 168 H53 UNL 1 -0.060 0.870 -6.389 1.00 0.00 H HETATM 169 H54 UNL 1 -0.599 0.522 -3.905 1.00 0.00 H HETATM 170 H55 UNL 1 0.102 -2.991 -2.119 1.00 0.00 H HETATM 171 H56 UNL 1 -0.601 -3.124 -5.100 1.00 0.00 H HETATM 172 H57 UNL 1 -0.090 -4.428 -4.040 1.00 0.00 H HETATM 173 H58 UNL 1 1.546 -3.357 -5.441 1.00 0.00 H HETATM 174 H59 UNL 1 -1.946 -3.958 -3.188 1.00 0.00 H HETATM 175 H60 UNL 1 -2.123 -4.910 -1.795 1.00 0.00 H HETATM 176 H61 UNL 1 -3.566 -5.934 0.379 1.00 0.00 H HETATM 177 H62 UNL 1 -5.591 -6.604 -0.533 1.00 0.00 H HETATM 178 H63 UNL 1 -6.472 -5.065 -0.150 1.00 0.00 H HETATM 179 H64 UNL 1 -6.166 -5.514 2.057 1.00 0.00 H HETATM 180 H65 UNL 1 -4.653 -4.105 2.139 1.00 0.00 H HETATM 181 H66 UNL 1 -5.344 -1.927 2.088 1.00 0.00 H HETATM 182 H67 UNL 1 -7.196 -1.906 2.707 1.00 0.00 H HETATM 183 H68 UNL 1 -9.262 -2.368 0.532 1.00 0.00 H HETATM 184 H69 UNL 1 -8.918 -3.498 1.954 1.00 0.00 H HETATM 185 H70 UNL 1 -9.656 -1.691 3.303 1.00 0.00 H HETATM 186 H71 UNL 1 -7.172 0.251 1.865 1.00 0.00 H HETATM 187 H72 UNL 1 -8.887 0.867 0.433 1.00 0.00 H HETATM 188 H73 UNL 1 -6.904 0.617 -0.584 1.00 0.00 H HETATM 189 H74 UNL 1 -7.734 0.137 -2.448 1.00 0.00 H HETATM 190 H75 UNL 1 -9.688 0.953 -2.604 1.00 0.00 H HETATM 191 H76 UNL 1 -11.843 0.124 -2.389 1.00 0.00 H HETATM 192 H77 UNL 1 -11.688 -1.131 -3.650 1.00 0.00 H HETATM 193 H78 UNL 1 -11.107 1.659 -4.181 1.00 0.00 H HETATM 194 H79 UNL 1 -8.288 0.829 -4.360 1.00 0.00 H HETATM 195 H80 UNL 1 -9.244 0.436 -6.284 1.00 0.00 H HETATM 196 H81 UNL 1 -7.433 -0.990 -5.358 1.00 0.00 H HETATM 197 H82 UNL 1 -9.965 -2.035 -5.146 1.00 0.00 H HETATM 198 H83 UNL 1 -8.063 -2.820 -3.145 1.00 0.00 H HETATM 199 H84 UNL 1 -5.961 -2.903 -3.385 1.00 0.00 H HETATM 200 H85 UNL 1 -4.946 -0.935 -0.821 1.00 0.00 H HETATM 201 H86 UNL 1 -5.315 0.921 1.600 1.00 0.00 H HETATM 202 H87 UNL 1 -5.075 1.334 -0.091 1.00 0.00 H HETATM 203 H88 UNL 1 -2.497 1.748 2.442 1.00 0.00 H HETATM 204 H89 UNL 1 -3.209 2.639 1.070 1.00 0.00 H HETATM 205 H90 UNL 1 -1.651 1.797 0.891 1.00 0.00 H HETATM 206 H91 UNL 1 -2.646 -5.180 1.957 1.00 0.00 H HETATM 207 H92 UNL 1 -3.126 -6.086 5.526 1.00 0.00 H HETATM 208 H93 UNL 1 0.114 -2.879 3.603 1.00 0.00 H HETATM 209 H94 UNL 1 -1.267 -2.010 4.453 1.00 0.00 H HETATM 210 H95 UNL 1 -1.059 -3.787 6.279 1.00 0.00 H HETATM 211 H96 UNL 1 1.229 -2.271 5.568 1.00 0.00 H HETATM 212 H97 UNL 1 1.581 -4.463 5.227 1.00 0.00 H HETATM 213 H98 UNL 1 -0.430 -6.280 6.572 1.00 0.00 H HETATM 214 H99 UNL 1 0.157 -7.229 8.426 1.00 0.00 H HETATM 215 HA0 UNL 1 1.922 -7.247 8.930 1.00 0.00 H HETATM 216 HA1 UNL 1 0.803 -6.005 9.549 1.00 0.00 H HETATM 217 HA2 UNL 1 -0.568 -6.441 4.483 1.00 0.00 H HETATM 218 HA3 UNL 1 1.582 -5.566 2.504 1.00 0.00 H HETATM 219 HA4 UNL 1 0.436 -8.105 2.771 1.00 0.00 H HETATM 220 HA5 UNL 1 1.793 -7.996 4.345 1.00 0.00 H HETATM 221 HA6 UNL 1 3.528 -5.708 4.331 1.00 0.00 H HETATM 222 HA7 UNL 1 2.645 -8.059 2.027 1.00 0.00 H HETATM 223 HA8 UNL 1 3.969 -8.044 3.234 1.00 0.00 H HETATM 224 HA9 UNL 1 4.673 -6.403 2.154 1.00 0.00 H HETATM 225 HB0 UNL 1 -1.010 -3.575 0.288 1.00 0.00 H HETATM 226 HB1 UNL 1 -1.265 -6.087 -0.563 1.00 0.00 H HETATM 227 HB2 UNL 1 -3.686 -1.812 -3.093 1.00 0.00 H HETATM 228 HB3 UNL 1 -3.297 -3.733 -4.632 1.00 0.00 H HETATM 229 HB4 UNL 1 -2.639 -0.496 -5.220 1.00 0.00 H HETATM 230 HB5 UNL 1 -2.869 1.137 -3.903 1.00 0.00 H HETATM 231 HB6 UNL 1 1.963 2.522 -6.529 1.00 0.00 H HETATM 232 HB7 UNL 1 2.883 -0.042 -7.360 1.00 0.00 H HETATM 233 HB8 UNL 1 3.976 1.860 -4.781 1.00 0.00 H HETATM 234 HB9 UNL 1 4.452 0.771 -6.112 1.00 0.00 H HETATM 235 HC0 UNL 1 4.363 3.802 -6.453 1.00 0.00 H HETATM 236 HC1 UNL 1 4.786 2.536 -7.661 1.00 0.00 H HETATM 237 HC2 UNL 1 6.635 1.779 -6.535 1.00 0.00 H HETATM 238 HC3 UNL 1 6.068 2.403 -4.955 1.00 0.00 H HETATM 239 HC4 UNL 1 7.049 4.114 -7.312 1.00 0.00 H HETATM 240 HC5 UNL 1 8.070 3.543 -5.922 1.00 0.00 H HETATM 241 HC6 UNL 1 5.484 5.186 -5.682 1.00 0.00 H HETATM 242 HC7 UNL 1 6.538 4.544 -4.346 1.00 0.00 H HETATM 243 HC8 UNL 1 7.222 6.721 -6.308 1.00 0.00 H HETATM 244 HC9 UNL 1 8.339 6.148 -5.044 1.00 0.00 H HETATM 245 HD0 UNL 1 5.450 7.117 -4.673 1.00 0.00 H HETATM 246 HD1 UNL 1 6.335 6.373 -3.352 1.00 0.00 H HETATM 247 HD2 UNL 1 8.011 8.325 -3.483 1.00 0.00 H HETATM 248 HD3 UNL 1 6.889 9.101 -4.668 1.00 0.00 H HETATM 249 HD4 UNL 1 4.994 8.816 -3.244 1.00 0.00 H HETATM 250 HD5 UNL 1 5.934 7.928 -2.003 1.00 0.00 H HETATM 251 HD6 UNL 1 7.235 10.198 -1.641 1.00 0.00 H HETATM 252 HD7 UNL 1 6.015 10.934 -2.711 1.00 0.00 H HETATM 253 HD8 UNL 1 4.194 10.065 -1.560 1.00 0.00 H HETATM 254 HD9 UNL 1 5.180 9.181 -0.371 1.00 0.00 H HETATM 255 HE0 UNL 1 6.173 11.474 0.402 1.00 0.00 H HETATM 256 HE1 UNL 1 4.971 12.229 -0.698 1.00 0.00 H HETATM 257 HE2 UNL 1 4.211 10.344 1.577 1.00 0.00 H HETATM 258 HE3 UNL 1 3.135 11.240 0.460 1.00 0.00 H HETATM 259 HE4 UNL 1 3.995 13.417 1.424 1.00 0.00 H HETATM 260 HE5 UNL 1 5.069 12.429 2.531 1.00 0.00 H HETATM 261 HE6 UNL 1 2.036 12.511 2.455 1.00 0.00 H HETATM 262 HE7 UNL 1 2.920 11.119 3.113 1.00 0.00 H HETATM 263 HE8 UNL 1 3.205 12.701 3.842 1.00 0.00 H CONECT 1 2 116 117 118 CONECT 2 3 119 120 CONECT 3 4 121 122 CONECT 4 5 123 124 CONECT 5 6 125 126 CONECT 6 7 127 128 CONECT 7 8 129 130 CONECT 8 9 131 132 CONECT 9 10 10 133 CONECT 10 11 134 CONECT 11 12 135 136 CONECT 12 13 137 138 CONECT 13 14 139 140 CONECT 14 15 141 142 CONECT 15 16 143 144 CONECT 16 17 145 146 CONECT 17 18 147 148 CONECT 18 19 149 150 CONECT 19 20 151 152 CONECT 20 21 153 154 CONECT 21 22 155 156 CONECT 22 23 157 158 CONECT 23 24 159 160 CONECT 24 25 161 162 CONECT 25 26 163 164 CONECT 26 27 27 28 CONECT 28 29 165 CONECT 29 30 99 166 CONECT 30 31 167 168 CONECT 31 32 CONECT 32 33 97 169 CONECT 33 34 CONECT 34 35 37 170 CONECT 35 36 171 172 CONECT 36 173 CONECT 37 38 95 174 CONECT 38 39 CONECT 39 40 93 175 CONECT 40 41 CONECT 41 42 44 176 CONECT 42 43 177 178 CONECT 43 179 CONECT 44 45 71 180 CONECT 45 46 CONECT 46 47 66 181 CONECT 47 48 CONECT 48 49 51 182 CONECT 49 50 183 184 CONECT 50 185 CONECT 51 52 53 186 CONECT 52 187 CONECT 53 54 66 188 CONECT 54 55 CONECT 55 56 64 189 CONECT 56 57 CONECT 57 58 60 190 CONECT 58 59 191 192 CONECT 59 193 CONECT 60 61 62 194 CONECT 61 195 CONECT 62 63 64 196 CONECT 63 197 CONECT 64 65 198 CONECT 65 199 CONECT 66 67 200 CONECT 67 68 201 202 CONECT 68 69 70 70 CONECT 69 203 204 205 CONECT 71 72 93 206 CONECT 72 73 CONECT 73 74 77 92 CONECT 74 75 75 76 CONECT 76 207 CONECT 77 78 208 209 CONECT 78 79 80 210 CONECT 79 211 CONECT 80 81 85 212 CONECT 81 82 213 CONECT 82 83 84 84 CONECT 83 214 215 216 CONECT 85 86 92 217 CONECT 86 87 88 218 CONECT 87 219 CONECT 88 89 90 220 CONECT 89 221 CONECT 90 91 222 223 CONECT 91 224 CONECT 93 94 225 CONECT 94 226 CONECT 95 96 97 227 CONECT 96 228 CONECT 97 98 229 CONECT 98 230 CONECT 99 100 101 231 CONECT 100 232 CONECT 101 102 233 234 CONECT 102 103 235 236 CONECT 103 104 237 238 CONECT 104 105 239 240 CONECT 105 106 241 242 CONECT 106 107 243 244 CONECT 107 108 245 246 CONECT 108 109 247 248 CONECT 109 110 249 250 CONECT 110 111 251 252 CONECT 111 112 253 254 CONECT 112 113 255 256 CONECT 113 114 257 258 CONECT 114 115 259 260 CONECT 115 261 262 263 END SMILES for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]3CC(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)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC INCHI for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z)))InChI=1S/C82H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(95)84-54(55(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-106-78-70(102)68(100)73(60(48-88)109-78)112-80-71(103)76(115-82(81(104)105)44-56(93)63(83-52(4)91)75(114-82)64(96)57(94)45-85)74(61(49-89)110-80)113-77-53(43-51(3)90)72(66(98)59(47-87)107-77)111-79-69(101)67(99)65(97)58(46-86)108-79/h19-20,53-61,63-80,85-89,92-94,96-103H,5-18,21-50H2,1-4H3,(H,83,91)(H,84,95)(H,104,105)/b20-19-/t53-,54+,55-,56+,57-,58-,59-,60-,61-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75?,76-,77+,78-,79+,80+,82+/m1/s1 3D Structure for HMDB0011889 (Ganglioside GM1 (d18:0/26:1(17Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H148N2O31 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1658.0473 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1657.006606028 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]3CC(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)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(95)84-54(55(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-106-78-70(102)68(100)73(60(48-88)109-78)112-80-71(103)76(115-82(81(104)105)44-56(93)63(83-52(4)91)75(114-82)64(96)57(94)45-85)74(61(49-89)110-80)113-77-53(43-51(3)90)72(66(98)59(47-87)107-77)111-79-69(101)67(99)65(97)58(46-86)108-79/h19-20,53-61,63-80,85-89,92-94,96-103H,5-18,21-50H2,1-4H3,(H,83,91)(H,84,95)(H,104,105)/b20-19-/t53-,54+,55-,56+,57-,58-,59-,60-,61-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75?,76-,77+,78-,79+,80+,82+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BCVQKPMDIRSNIV-NRKYKQDBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| 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 |
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| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032204 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481165 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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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
References
- Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
- 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
References
- Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
- 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
References
- Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
- 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.