Showing metabocard for Ganglioside GQ1c (d18:1/23:0) (HMDB0011956)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:19:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011956 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GQ1c (d18:1/23:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GQ1c (d18:1/23:0) 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 GQ1c (d18:1/23:0) is a GQ1c ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. 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 HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))
Mrv1652307191923502D
210217 0 0 1 0 999 V2000
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154209 1 6 0 0 0
156210 1 1 0 0 0
M END
3D MOL for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))HMDB0011956
RDKit 3D
Ganglioside GQ1c (d18:1/23:0)
365372 0 0 0 0 0 0 0 0999 V2000
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172365 1 0
M END
3D SDF for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))
Mrv1652307191923502D
210217 0 0 1 0 999 V2000
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-1.7169 -10.8273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5746 -10.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -10.6705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4141 -9.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 -9.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 -8.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 -11.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -12.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 -10.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7604 -10.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -11.6573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6459 -12.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 -13.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 -12.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6294 -12.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -13.1256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5593 -13.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 -12.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7255 -12.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3038 -13.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -14.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1528 -13.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -11.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -11.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 -11.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2199 -11.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 -10.4223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9419 -10.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 -10.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 -10.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -9.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2428 -8.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -8.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8171 -7.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 -7.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2758 -6.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 -6.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -5.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 -5.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 -9.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -8.1155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3954 -8.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -7.3942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8804 -6.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9697 -7.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4945 -6.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -9.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -10.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -9.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -12.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -13.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -13.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -13.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -13.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -13.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 -12.6781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6483 -13.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4453 -12.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5248 -13.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 -12.3002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8454 -12.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2406 -10.1568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8059 -9.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5670 -9.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6526 -8.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4058 -8.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0735 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8267 -8.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4944 -9.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2476 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9152 -9.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6686 -8.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3360 -9.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0895 -9.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7569 -9.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5103 -9.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1779 -9.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9312 -9.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0505 -10.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1673 -10.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9053 -11.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 -11.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -11.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 -10.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 -12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 -10.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -8.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -8.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4472 -9.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -7.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 -5.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -5.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -6.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 -3.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 -3.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 -4.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 -5.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -7.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -9.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -13.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -10.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -10.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -10.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -12.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -13.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 -12.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -12.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -9.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 -7.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 -6.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 -8.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -6.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 -13.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 -13.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9908 -12.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7832 -10.9225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 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 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 6 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 6 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 1 0 0 0
61 60 1 6 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
61 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
61 78 1 1 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
59 81 1 0 0 0 0
52 81 1 0 0 0 0
81 82 1 6 0 0 0
50 83 1 0 0 0 0
43 83 1 0 0 0 0
83 84 1 6 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
41 88 1 0 0 0 0
88 89 1 6 0 0 0
90 89 1 6 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 95 1 1 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
94 99 1 0 0 0 0
99100 1 0 0 0 0
90100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 6 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
103106 1 1 0 0 0
107106 1 1 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 1 0 0 0
109111 1 0 0 0 0
111112 1 6 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
113115 2 0 0 0 0
111116 1 0 0 0 0
116117 1 0 0 0 0
107117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 1 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
120123 1 6 0 0 0
124123 1 6 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 6 0 0 0
126128 1 0 0 0 0
128129 1 1 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
130132 2 0 0 0 0
128133 1 0 0 0 0
133134 1 0 0 0 0
124134 1 0 0 0 0
133135 1 0 0 0 0
135136 1 1 0 0 0
135137 1 0 0 0 0
137138 1 6 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
124141 1 1 0 0 0
141142 1 0 0 0 0
141143 2 0 0 0 0
107144 1 6 0 0 0
144145 1 0 0 0 0
144146 2 0 0 0 0
90147 1 1 0 0 0
147148 1 0 0 0 0
147149 2 0 0 0 0
88150 1 0 0 0 0
36150 1 0 0 0 0
150151 1 1 0 0 0
34152 1 0 0 0 0
152153 1 6 0 0 0
152154 1 0 0 0 0
29154 1 0 0 0 0
154155 1 1 0 0 0
26156 1 0 0 0 0
156157 1 6 0 0 0
156158 1 0 0 0 0
158159 2 0 0 0 0
159160 1 4 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
26173 1 1 0 0 0
29174 1 1 0 0 0
31175 1 1 0 0 0
34176 1 6 0 0 0
36177 1 1 0 0 0
38178 1 1 0 0 0
41179 1 1 0 0 0
43180 1 6 0 0 0
45181 1 6 0 0 0
48182 1 6 0 0 0
50183 1 6 0 0 0
52184 1 6 0 0 0
54185 1 6 0 0 0
57186 1 6 0 0 0
59187 1 6 0 0 0
63188 1 1 0 0 0
65189 1 6 0 0 0
72190 1 6 0 0 0
74191 1 6 0 0 0
81192 1 1 0 0 0
83193 1 1 0 0 0
88194 1 1 0 0 0
92195 1 1 0 0 0
94196 1 6 0 0 0
101197 1 1 0 0 0
103198 1 1 0 0 0
109199 1 6 0 0 0
111200 1 1 0 0 0
118201 1 6 0 0 0
120202 1 1 0 0 0
126203 1 1 0 0 0
128204 1 6 0 0 0
135205 1 6 0 0 0
137206 1 1 0 0 0
150207 1 6 0 0 0
152208 1 1 0 0 0
154209 1 6 0 0 0
156210 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011956
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C112H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-77(138)117-63(64(131)41-39-37-35-33-31-29-21-19-17-15-13-11-9-2)56-157-102-89(146)88(145)93(75(54-124)160-102)163-104-91(148)100(94(76(55-125)161-104)164-101-62(43-57(3)126)92(84(141)71(50-120)158-101)162-103-90(147)99(85(142)72(51-121)159-103)171-111(107(153)154)46-67(134)79(114-59(5)128)96(168-111)83(140)70(137)49-119)172-112(108(155)156)47-68(135)81(116-61(7)130)98(170-112)87(144)74(53-123)166-110(106(151)152)45-66(133)80(115-60(6)129)97(169-110)86(143)73(52-122)165-109(105(149)150)44-65(132)78(113-58(4)127)95(167-109)82(139)69(136)48-118/h39,41,62-76,78-104,118-125,131-137,139-148H,8-38,40,42-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,138)(H,149,150)(H,151,152)(H,153,154)(H,155,156)/t62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,96?,97?,98?,99+,100-,101+,102-,103+,104+,109-,110-,111+,112+/m1/s1
> <INCHI_KEY>
HQUFSSGOJGBUTC-UOYKXGMQSA-N
> <FORMULA>
C112H193N5O55
> <MOLECULAR_WEIGHT>
2489.7313
> <EXACT_MASS>
2488.245905411
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_ATOM_COUNT>
365
> <JCHEM_AVERAGE_POLARIZABILITY>
262.5834900861921
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
34
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-1.986200216666672
> <ALOGPS_LOGS>
-3.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.611851049980949
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1619347183861306
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
965.2000000000006
> <JCHEM_REFRACTIVITY>
581.6510999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
79
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-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 HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))HMDB0011956
RDKit 3D
Ganglioside GQ1c (d18:1/23:0)
365372 0 0 0 0 0 0 0 0999 V2000
14.0349 1.4310 -5.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5711 2.8568 -5.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0950 3.0216 -5.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3032 2.1150 -6.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8202 2.2531 -5.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9688 1.3609 -6.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1270 1.6828 -8.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3363 0.9124 -9.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5585 -0.5112 -9.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4357 -1.4974 -8.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -49.532 -20.619 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -48.168 -21.341 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -46.771 -20.676 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -45.391 -21.369 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -44.039 -20.626 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -42.700 -21.391 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -41.364 -20.623 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -40.030 -21.396 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -38.696 -20.625 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -37.363 -21.399 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -36.029 -20.627 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -34.697 -21.401 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -33.363 -20.630 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -32.030 -21.404 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -30.696 -20.632 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -29.364 -21.407 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -28.031 -20.634 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -26.700 -21.411 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -25.375 -20.626 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -24.077 -21.455 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -22.734 -20.707 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -21.421 -21.525 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -20.091 -20.726 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -20.542 -19.227 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 -18.726 -21.503 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -17.440 -20.614 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -16.098 -21.403 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -14.721 -20.676 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -13.363 -21.421 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -12.028 -20.652 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.696 -21.423 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.609 -19.862 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.579 -18.636 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -10.697 -22.963 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.354 -23.762 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.031 -22.918 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.057 -21.379 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.736 -20.587 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.933 -19.702 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.221 -18.893 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.390 -21.334 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.282 -20.374 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.704 -18.812 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.775 -18.211 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.801 -16.671 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.021 -15.201 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.391 -13.748 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.147 -15.924 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.780 -14.419 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.467 -16.716 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.678 -15.855 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.839 -14.429 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.531 -13.617 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.580 -12.078 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.310 -11.130 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.026 -9.603 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.937 -11.351 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.978 -9.772 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.245 -12.163 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.647 -11.423 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.651 -9.897 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.181 -8.452 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.195 -7.270 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.725 -5.824 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.678 -7.533 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 -6.691 -6.351 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 -7.221 -4.906 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.738 -4.642 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.235 -3.724 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.147 -8.978 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.134 -10.160 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.631 -9.242 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.100 -10.688 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.644 -8.060 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.127 -8.323 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.174 -6.615 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.187 -5.432 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -11.167 -10.168 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -11.689 -11.616 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -12.159 -8.991 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.196 -13.702 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -9.738 -14.028 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -5.442 -18.255 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.066 -17.934 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.503 -17.227 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -9.199 -15.858 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -9.937 -16.494 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.364 -22.874 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.990 -23.673 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.698 -22.829 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.707 -21.666 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.205 -20.211 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.806 -19.502 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.693 -19.918 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 -0.773 -18.580 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 -1.621 -17.273 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.427 -17.370 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.267 -16.342 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.684 -21.081 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.186 -22.536 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 0.783 -20.467 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 1.419 -19.025 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 1.690 -21.760 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 1.206 -23.222 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 0.466 -24.571 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 3.268 -21.650 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 4.357 -22.821 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 4.908 -24.259 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 6.429 -24.501 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 6.644 -26.053 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 7.399 -23.305 0.000 0.00 0.00 C+0 HETATM 112 N UNK 0 8.821 -24.044 0.000 0.00 0.00 N+0 HETATM 113 C UNK 0 9.900 -25.233 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 10.002 -26.809 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 11.485 -25.636 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 6.848 -21.867 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 5.327 -21.625 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 8.222 -20.966 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 9.744 -21.351 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 7.755 -19.455 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 9.225 -18.851 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 10.832 -18.767 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 6.223 -18.827 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 5.196 -17.554 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 4.187 -16.391 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 4.689 -14.936 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 3.392 -14.052 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 6.201 -14.643 0.000 0.00 0.00 C+0 HETATM 129 N UNK 0 6.115 -13.040 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 5.569 -11.521 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 4.195 -10.809 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 5.946 -9.961 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 7.210 -15.806 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 6.707 -17.261 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 8.766 -15.149 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 10.071 -16.040 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 9.659 -13.803 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 9.110 -12.338 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 11.143 -13.242 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 12.123 -12.044 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 3.602 -17.929 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 3.659 -19.507 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 2.238 -17.062 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 3.363 -24.214 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 3.421 -25.573 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 2.756 -25.737 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 -2.380 -24.494 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 -2.919 -25.962 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 -1.726 -25.978 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 -6.685 -23.666 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 -6.810 -25.305 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 -12.031 -23.732 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 -12.180 -25.303 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 -13.364 -22.960 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 -14.645 -23.885 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 -17.249 -18.959 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 -18.304 -17.811 0.000 0.00 0.00 O+0 HETATM 158 C UNK 0 -15.992 -18.047 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 -16.152 -16.515 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 -17.557 -15.888 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 -18.804 -16.792 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 -20.210 -16.165 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 -21.456 -17.069 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -22.862 -16.442 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -24.108 -17.346 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 -25.515 -16.719 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 -26.761 -17.623 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 -28.167 -16.996 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -29.413 -17.900 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -30.819 -17.273 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -32.065 -18.177 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 -33.472 -17.550 0.000 0.00 0.00 C+0 HETATM 173 H UNK 0 -18.761 -19.822 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.379 -19.881 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.157 -21.466 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.358 -22.203 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.387 -22.189 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.903 -19.292 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.693 -22.595 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.846 -19.696 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.035 -15.668 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.814 -15.723 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.568 -18.170 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.624 -14.459 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.937 -10.719 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.872 -10.626 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.139 -12.565 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 -8.606 -5.636 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.201 -7.280 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.423 -9.108 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.547 -10.232 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.557 -14.930 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.552 -18.563 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.680 -24.813 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.195 -19.005 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 0.046 -19.614 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 0.516 -18.881 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 0.661 -22.477 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 7.760 -25.466 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 9.082 -22.661 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 8.017 -22.523 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 6.730 -18.108 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 4.802 -13.439 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 7.194 -13.062 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 8.666 -16.745 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 8.274 -12.576 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.222 -24.851 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 -13.339 -24.812 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 -14.916 -22.524 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 -18.262 -20.389 0.000 0.00 0.00 H+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 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 156 173 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 154 174 CONECT 30 29 31 CONECT 31 30 32 34 175 CONECT 32 31 33 CONECT 33 32 CONECT 34 31 35 152 176 CONECT 35 34 36 CONECT 36 35 37 150 177 CONECT 37 36 38 CONECT 38 37 39 41 178 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 88 179 CONECT 42 41 43 CONECT 43 42 44 83 180 CONECT 44 43 45 CONECT 45 44 46 48 181 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 182 CONECT 49 48 CONECT 50 48 51 83 183 CONECT 51 50 52 CONECT 52 51 53 81 184 CONECT 53 52 54 CONECT 54 53 55 57 185 CONECT 55 54 56 CONECT 56 55 CONECT 57 54 58 59 186 CONECT 58 57 CONECT 59 57 60 81 187 CONECT 60 59 61 CONECT 61 60 62 71 78 CONECT 62 61 63 CONECT 63 62 64 65 188 CONECT 64 63 CONECT 65 63 66 70 189 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 65 71 72 CONECT 71 70 61 CONECT 72 70 73 74 190 CONECT 73 72 CONECT 74 72 75 76 191 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 61 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 59 52 82 192 CONECT 82 81 CONECT 83 50 43 84 193 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 41 89 150 194 CONECT 89 88 90 CONECT 90 89 91 100 147 CONECT 91 90 92 CONECT 92 91 93 94 195 CONECT 93 92 CONECT 94 92 95 99 196 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 94 100 101 CONECT 100 99 90 CONECT 101 99 102 103 197 CONECT 102 101 CONECT 103 101 104 106 198 CONECT 104 103 105 CONECT 105 104 CONECT 106 103 107 CONECT 107 106 108 117 144 CONECT 108 107 109 CONECT 109 108 110 111 199 CONECT 110 109 CONECT 111 109 112 116 200 CONECT 112 111 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 111 117 118 CONECT 117 116 107 CONECT 118 116 119 120 201 CONECT 119 118 CONECT 120 118 121 123 202 CONECT 121 120 122 CONECT 122 121 CONECT 123 120 124 CONECT 124 123 125 134 141 CONECT 125 124 126 CONECT 126 125 127 128 203 CONECT 127 126 CONECT 128 126 129 133 204 CONECT 129 128 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 128 134 135 CONECT 134 133 124 CONECT 135 133 136 137 205 CONECT 136 135 CONECT 137 135 138 139 206 CONECT 138 137 CONECT 139 137 140 CONECT 140 139 CONECT 141 124 142 143 CONECT 142 141 CONECT 143 141 CONECT 144 107 145 146 CONECT 145 144 CONECT 146 144 CONECT 147 90 148 149 CONECT 148 147 CONECT 149 147 CONECT 150 88 36 151 207 CONECT 151 150 CONECT 152 34 153 154 208 CONECT 153 152 CONECT 154 152 29 155 209 CONECT 155 154 CONECT 156 26 157 158 210 CONECT 157 156 CONECT 158 156 159 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 162 CONECT 162 161 163 CONECT 163 162 164 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 167 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 CONECT 173 26 CONECT 174 29 CONECT 175 31 CONECT 176 34 CONECT 177 36 CONECT 178 38 CONECT 179 41 CONECT 180 43 CONECT 181 45 CONECT 182 48 CONECT 183 50 CONECT 184 52 CONECT 185 54 CONECT 186 57 CONECT 187 59 CONECT 188 63 CONECT 189 65 CONECT 190 72 CONECT 191 74 CONECT 192 81 CONECT 193 83 CONECT 194 88 CONECT 195 92 CONECT 196 94 CONECT 197 101 CONECT 198 103 CONECT 199 109 CONECT 200 111 CONECT 201 118 CONECT 202 120 CONECT 203 126 CONECT 204 128 CONECT 205 135 CONECT 206 137 CONECT 207 150 CONECT 208 152 CONECT 209 154 CONECT 210 156 MASTER 0 0 0 0 0 0 0 0 210 0 434 0 END 3D PDB for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))COMPND HMDB0011956 HETATM 1 C1 UNL 1 14.035 1.431 -5.388 1.00 0.00 C HETATM 2 C2 UNL 1 13.571 2.857 -5.605 1.00 0.00 C HETATM 3 C3 UNL 1 12.095 3.022 -5.311 1.00 0.00 C HETATM 4 C4 UNL 1 11.303 2.115 -6.245 1.00 0.00 C HETATM 5 C5 UNL 1 9.820 2.253 -5.964 1.00 0.00 C HETATM 6 C6 UNL 1 8.969 1.361 -6.863 1.00 0.00 C HETATM 7 C7 UNL 1 9.127 1.683 -8.300 1.00 0.00 C HETATM 8 C8 UNL 1 8.336 0.912 -9.276 1.00 0.00 C HETATM 9 C9 UNL 1 8.559 -0.511 -9.518 1.00 0.00 C HETATM 10 C10 UNL 1 8.436 -1.497 -8.417 1.00 0.00 C HETATM 11 C11 UNL 1 8.618 -2.929 -8.992 1.00 0.00 C HETATM 12 C12 UNL 1 8.524 -3.927 -7.864 1.00 0.00 C HETATM 13 C13 UNL 1 7.214 -3.930 -7.141 1.00 0.00 C HETATM 14 C14 UNL 1 7.230 -4.883 -6.020 1.00 0.00 C HETATM 15 C15 UNL 1 6.442 -5.915 -5.871 1.00 0.00 C HETATM 16 C16 UNL 1 6.601 -6.785 -4.641 1.00 0.00 C HETATM 17 O1 UNL 1 7.489 -6.122 -3.765 1.00 0.00 O HETATM 18 C17 UNL 1 5.204 -6.800 -4.013 1.00 0.00 C HETATM 19 C18 UNL 1 5.343 -7.006 -2.579 1.00 0.00 C HETATM 20 O2 UNL 1 4.334 -6.811 -1.688 1.00 0.00 O HETATM 21 C19 UNL 1 3.690 -5.607 -1.715 1.00 0.00 C HETATM 22 O3 UNL 1 4.566 -4.777 -0.829 1.00 0.00 O HETATM 23 C20 UNL 1 4.147 -3.463 -1.196 1.00 0.00 C HETATM 24 C21 UNL 1 5.140 -2.518 -0.577 1.00 0.00 C HETATM 25 O4 UNL 1 5.160 -2.651 0.829 1.00 0.00 O HETATM 26 C22 UNL 1 2.741 -3.235 -0.589 1.00 0.00 C HETATM 27 O5 UNL 1 1.789 -2.855 -1.487 1.00 0.00 O HETATM 28 C23 UNL 1 1.507 -1.527 -1.622 1.00 0.00 C HETATM 29 O6 UNL 1 0.522 -1.078 -0.651 1.00 0.00 O HETATM 30 C24 UNL 1 0.949 0.275 -0.469 1.00 0.00 C HETATM 31 C25 UNL 1 0.171 1.000 0.567 1.00 0.00 C HETATM 32 O7 UNL 1 0.355 0.414 1.810 1.00 0.00 O HETATM 33 C26 UNL 1 1.090 0.949 -1.788 1.00 0.00 C HETATM 34 O8 UNL 1 1.030 2.288 -1.694 1.00 0.00 O HETATM 35 C27 UNL 1 2.065 2.941 -2.363 1.00 0.00 C HETATM 36 O9 UNL 1 3.131 3.017 -1.341 1.00 0.00 O HETATM 37 C28 UNL 1 4.243 3.382 -2.153 1.00 0.00 C HETATM 38 C29 UNL 1 5.461 3.058 -1.332 1.00 0.00 C HETATM 39 O10 UNL 1 5.406 1.674 -1.053 1.00 0.00 O HETATM 40 C30 UNL 1 4.105 4.882 -2.376 1.00 0.00 C HETATM 41 O11 UNL 1 4.898 5.540 -1.414 1.00 0.00 O HETATM 42 C31 UNL 1 2.666 5.296 -2.013 1.00 0.00 C HETATM 43 O12 UNL 1 2.504 5.130 -0.678 1.00 0.00 O HETATM 44 C32 UNL 1 1.902 6.131 0.006 1.00 0.00 C HETATM 45 O13 UNL 1 3.040 7.052 0.297 1.00 0.00 O HETATM 46 C33 UNL 1 2.440 8.273 0.657 1.00 0.00 C HETATM 47 C34 UNL 1 3.560 9.222 0.997 1.00 0.00 C HETATM 48 O14 UNL 1 4.383 9.374 -0.137 1.00 0.00 O HETATM 49 C35 UNL 1 1.633 8.047 1.934 1.00 0.00 C HETATM 50 O15 UNL 1 1.880 9.040 2.817 1.00 0.00 O HETATM 51 C36 UNL 1 2.051 6.628 2.431 1.00 0.00 C HETATM 52 O16 UNL 1 3.336 6.430 2.274 1.00 0.00 O HETATM 53 C37 UNL 1 4.242 5.864 3.085 1.00 0.00 C HETATM 54 C38 UNL 1 4.353 6.590 4.412 1.00 0.00 C HETATM 55 O17 UNL 1 5.130 6.077 5.261 1.00 0.00 O HETATM 56 O18 UNL 1 3.698 7.726 4.754 1.00 0.00 O HETATM 57 C39 UNL 1 5.592 6.097 2.349 1.00 0.00 C HETATM 58 C40 UNL 1 6.715 5.350 2.953 1.00 0.00 C HETATM 59 O19 UNL 1 7.833 5.568 2.097 1.00 0.00 O HETATM 60 C41 UNL 1 6.395 3.905 3.060 1.00 0.00 C HETATM 61 N1 UNL 1 6.936 3.291 4.257 1.00 0.00 N HETATM 62 C42 UNL 1 8.035 2.394 4.250 1.00 0.00 C HETATM 63 C43 UNL 1 8.553 1.780 5.501 1.00 0.00 C HETATM 64 O20 UNL 1 8.636 2.064 3.192 1.00 0.00 O HETATM 65 C44 UNL 1 4.931 3.652 2.902 1.00 0.00 C HETATM 66 C45 UNL 1 4.709 2.298 3.600 1.00 0.00 C HETATM 67 O21 UNL 1 5.657 1.451 2.976 1.00 0.00 O HETATM 68 C46 UNL 1 3.373 1.737 3.251 1.00 0.00 C HETATM 69 O22 UNL 1 2.337 2.467 3.820 1.00 0.00 O HETATM 70 C47 UNL 1 3.315 0.277 3.759 1.00 0.00 C HETATM 71 O23 UNL 1 3.453 0.263 5.165 1.00 0.00 O HETATM 72 O24 UNL 1 4.062 4.552 3.430 1.00 0.00 O HETATM 73 C48 UNL 1 1.344 5.733 1.317 1.00 0.00 C HETATM 74 O25 UNL 1 -0.010 5.864 1.464 1.00 0.00 O HETATM 75 C49 UNL 1 1.758 4.300 -2.795 1.00 0.00 C HETATM 76 C50 UNL 1 2.005 4.536 -4.260 1.00 0.00 C HETATM 77 C51 UNL 1 1.239 3.757 -5.218 1.00 0.00 C HETATM 78 C52 UNL 1 1.554 3.993 -6.682 1.00 0.00 C HETATM 79 O26 UNL 1 0.398 2.961 -4.968 1.00 0.00 O HETATM 80 C53 UNL 1 0.126 0.216 -2.730 1.00 0.00 C HETATM 81 O27 UNL 1 -1.023 -0.133 -2.130 1.00 0.00 O HETATM 82 C54 UNL 1 -2.239 0.310 -2.709 1.00 0.00 C HETATM 83 C55 UNL 1 -2.330 0.070 -4.145 1.00 0.00 C HETATM 84 O28 UNL 1 -3.324 0.419 -4.871 1.00 0.00 O HETATM 85 O29 UNL 1 -1.325 -0.575 -4.881 1.00 0.00 O HETATM 86 C56 UNL 1 -2.178 1.840 -2.498 1.00 0.00 C HETATM 87 C57 UNL 1 -3.539 2.403 -2.556 1.00 0.00 C HETATM 88 O30 UNL 1 -3.616 3.769 -2.383 1.00 0.00 O HETATM 89 C58 UNL 1 -4.470 1.684 -1.529 1.00 0.00 C HETATM 90 N2 UNL 1 -5.654 2.473 -1.517 1.00 0.00 N HETATM 91 C59 UNL 1 -6.146 3.111 -0.324 1.00 0.00 C HETATM 92 C60 UNL 1 -7.384 3.942 -0.356 1.00 0.00 C HETATM 93 O31 UNL 1 -5.519 2.957 0.732 1.00 0.00 O HETATM 94 C61 UNL 1 -4.516 0.303 -2.039 1.00 0.00 C HETATM 95 C62 UNL 1 -5.394 -0.715 -1.396 1.00 0.00 C HETATM 96 O32 UNL 1 -5.192 -1.886 -2.175 1.00 0.00 O HETATM 97 C63 UNL 1 -6.848 -0.506 -1.329 1.00 0.00 C HETATM 98 C64 UNL 1 -7.489 -0.366 -2.714 1.00 0.00 C HETATM 99 O33 UNL 1 -7.015 0.570 -3.542 1.00 0.00 O HETATM 100 O34 UNL 1 -7.482 -1.558 -0.815 1.00 0.00 O HETATM 101 C65 UNL 1 -8.137 -1.758 0.346 1.00 0.00 C HETATM 102 C66 UNL 1 -8.964 -2.950 0.081 1.00 0.00 C HETATM 103 O35 UNL 1 -9.982 -3.222 0.710 1.00 0.00 O HETATM 104 O36 UNL 1 -8.585 -3.819 -0.928 1.00 0.00 O HETATM 105 C67 UNL 1 -9.154 -0.630 0.630 1.00 0.00 C HETATM 106 C68 UNL 1 -9.776 -0.834 1.939 1.00 0.00 C HETATM 107 O37 UNL 1 -10.241 0.460 2.348 1.00 0.00 O HETATM 108 C69 UNL 1 -8.980 -1.500 3.039 1.00 0.00 C HETATM 109 N3 UNL 1 -9.880 -2.437 3.675 1.00 0.00 N HETATM 110 C70 UNL 1 -10.693 -2.031 4.814 1.00 0.00 C HETATM 111 C71 UNL 1 -11.584 -3.060 5.388 1.00 0.00 C HETATM 112 O38 UNL 1 -10.639 -0.904 5.272 1.00 0.00 O HETATM 113 C72 UNL 1 -7.628 -1.940 2.692 1.00 0.00 C HETATM 114 C73 UNL 1 -7.174 -3.321 2.999 1.00 0.00 C HETATM 115 O39 UNL 1 -7.913 -4.301 2.323 1.00 0.00 O HETATM 116 C74 UNL 1 -6.916 -3.821 4.361 1.00 0.00 C HETATM 117 C75 UNL 1 -6.169 -5.196 4.064 1.00 0.00 C HETATM 118 O40 UNL 1 -4.909 -4.825 3.510 1.00 0.00 O HETATM 119 O41 UNL 1 -6.101 -3.228 5.228 1.00 0.00 O HETATM 120 C76 UNL 1 -6.429 -2.994 6.528 1.00 0.00 C HETATM 121 C77 UNL 1 -7.087 -4.022 7.297 1.00 0.00 C HETATM 122 O42 UNL 1 -7.277 -3.905 8.558 1.00 0.00 O HETATM 123 O43 UNL 1 -7.600 -5.245 6.813 1.00 0.00 O HETATM 124 C78 UNL 1 -7.403 -1.774 6.497 1.00 0.00 C HETATM 125 C79 UNL 1 -6.578 -0.512 6.336 1.00 0.00 C HETATM 126 O44 UNL 1 -5.529 -0.674 5.472 1.00 0.00 O HETATM 127 C80 UNL 1 -5.946 -0.230 7.718 1.00 0.00 C HETATM 128 N4 UNL 1 -7.042 0.373 8.483 1.00 0.00 N HETATM 129 C81 UNL 1 -6.892 1.711 8.943 1.00 0.00 C HETATM 130 C82 UNL 1 -7.972 2.386 9.724 1.00 0.00 C HETATM 131 O45 UNL 1 -5.855 2.369 8.712 1.00 0.00 O HETATM 132 C83 UNL 1 -5.592 -1.610 8.228 1.00 0.00 C HETATM 133 C84 UNL 1 -4.607 -1.609 9.341 1.00 0.00 C HETATM 134 O46 UNL 1 -4.908 -0.663 10.300 1.00 0.00 O HETATM 135 C85 UNL 1 -3.171 -1.830 9.054 1.00 0.00 C HETATM 136 O47 UNL 1 -2.601 -2.306 10.307 1.00 0.00 O HETATM 137 C86 UNL 1 -2.333 -0.651 8.724 1.00 0.00 C HETATM 138 O48 UNL 1 -2.570 0.000 7.556 1.00 0.00 O HETATM 139 O49 UNL 1 -5.322 -2.469 7.209 1.00 0.00 O HETATM 140 O50 UNL 1 -7.291 -1.695 1.366 1.00 0.00 O HETATM 141 O51 UNL 1 -3.236 -0.225 -1.945 1.00 0.00 O HETATM 142 C87 UNL 1 0.932 -1.128 -2.944 1.00 0.00 C HETATM 143 O52 UNL 1 1.932 -0.895 -3.896 1.00 0.00 O HETATM 144 C88 UNL 1 2.333 -4.532 0.022 1.00 0.00 C HETATM 145 O53 UNL 1 3.198 -4.982 1.005 1.00 0.00 O HETATM 146 C89 UNL 1 2.359 -5.612 -1.090 1.00 0.00 C HETATM 147 O54 UNL 1 1.303 -5.358 -1.926 1.00 0.00 O HETATM 148 N5 UNL 1 4.334 -7.558 -4.828 1.00 0.00 N HETATM 149 C90 UNL 1 3.052 -7.213 -5.218 1.00 0.00 C HETATM 150 O55 UNL 1 2.623 -6.086 -4.743 1.00 0.00 O HETATM 151 C91 UNL 1 2.094 -7.928 -6.093 1.00 0.00 C HETATM 152 C92 UNL 1 0.729 -7.640 -5.505 1.00 0.00 C HETATM 153 C93 UNL 1 -0.437 -8.054 -6.320 1.00 0.00 C HETATM 154 C94 UNL 1 -1.672 -7.813 -5.425 1.00 0.00 C HETATM 155 C95 UNL 1 -1.700 -8.911 -4.360 1.00 0.00 C HETATM 156 C96 UNL 1 -2.771 -8.744 -3.354 1.00 0.00 C HETATM 157 C97 UNL 1 -2.514 -7.598 -2.357 1.00 0.00 C HETATM 158 C98 UNL 1 -3.746 -7.510 -1.539 1.00 0.00 C HETATM 159 C99 UNL 1 -3.784 -6.649 -0.363 1.00 0.00 C HETATM 160 CA0 UNL 1 -3.331 -5.240 -0.613 1.00 0.00 C HETATM 161 CA1 UNL 1 -3.599 -4.407 0.625 1.00 0.00 C HETATM 162 CA2 UNL 1 -3.041 -3.016 0.512 1.00 0.00 C HETATM 163 CA3 UNL 1 -3.506 -2.168 1.683 1.00 0.00 C HETATM 164 CA4 UNL 1 -2.937 -0.748 1.649 1.00 0.00 C HETATM 165 CA5 UNL 1 -3.718 -0.001 2.692 1.00 0.00 C HETATM 166 CA6 UNL 1 -3.397 1.477 2.780 1.00 0.00 C HETATM 167 CA7 UNL 1 -4.464 2.046 3.680 1.00 0.00 C HETATM 168 CA8 UNL 1 -4.453 3.524 3.869 1.00 0.00 C HETATM 169 CA9 UNL 1 -5.694 3.832 4.708 1.00 0.00 C HETATM 170 CB0 UNL 1 -5.928 5.271 4.970 1.00 0.00 C HETATM 171 CB1 UNL 1 -7.229 5.446 5.771 1.00 0.00 C HETATM 172 CB2 UNL 1 -7.555 6.876 6.048 1.00 0.00 C HETATM 173 H1 UNL 1 15.142 1.410 -5.296 1.00 0.00 H HETATM 174 H2 UNL 1 13.619 1.025 -4.447 1.00 0.00 H HETATM 175 H3 UNL 1 13.765 0.768 -6.233 1.00 0.00 H HETATM 176 H4 UNL 1 13.817 3.167 -6.633 1.00 0.00 H HETATM 177 H5 UNL 1 14.189 3.496 -4.937 1.00 0.00 H HETATM 178 H6 UNL 1 11.855 4.097 -5.477 1.00 0.00 H HETATM 179 H7 UNL 1 11.894 2.744 -4.262 1.00 0.00 H HETATM 180 H8 UNL 1 11.541 2.449 -7.296 1.00 0.00 H HETATM 181 H9 UNL 1 11.659 1.092 -6.102 1.00 0.00 H HETATM 182 H10 UNL 1 9.508 3.299 -6.159 1.00 0.00 H HETATM 183 H11 UNL 1 9.606 2.041 -4.905 1.00 0.00 H HETATM 184 H12 UNL 1 9.176 0.350 -6.540 1.00 0.00 H HETATM 185 H13 UNL 1 7.894 1.607 -6.553 1.00 0.00 H HETATM 186 H14 UNL 1 8.928 2.804 -8.420 1.00 0.00 H HETATM 187 H15 UNL 1 10.241 1.644 -8.552 1.00 0.00 H HETATM 188 H16 UNL 1 7.239 1.085 -9.004 1.00 0.00 H HETATM 189 H17 UNL 1 8.403 1.485 -10.272 1.00 0.00 H HETATM 190 H18 UNL 1 9.575 -0.605 -10.031 1.00 0.00 H HETATM 191 H19 UNL 1 7.871 -0.818 -10.398 1.00 0.00 H HETATM 192 H20 UNL 1 9.318 -1.367 -7.732 1.00 0.00 H HETATM 193 H21 UNL 1 7.505 -1.392 -7.896 1.00 0.00 H HETATM 194 H22 UNL 1 9.642 -2.941 -9.390 1.00 0.00 H HETATM 195 H23 UNL 1 7.906 -3.112 -9.806 1.00 0.00 H HETATM 196 H24 UNL 1 8.655 -4.944 -8.328 1.00 0.00 H HETATM 197 H25 UNL 1 9.351 -3.765 -7.159 1.00 0.00 H HETATM 198 H26 UNL 1 6.348 -4.080 -7.824 1.00 0.00 H HETATM 199 H27 UNL 1 7.063 -2.908 -6.695 1.00 0.00 H HETATM 200 H28 UNL 1 7.987 -4.690 -5.239 1.00 0.00 H HETATM 201 H29 UNL 1 5.693 -6.170 -6.564 1.00 0.00 H HETATM 202 H30 UNL 1 6.883 -7.795 -4.890 1.00 0.00 H HETATM 203 H31 UNL 1 7.908 -6.835 -3.226 1.00 0.00 H HETATM 204 H32 UNL 1 4.881 -5.681 -4.148 1.00 0.00 H HETATM 205 H33 UNL 1 6.195 -6.355 -2.213 1.00 0.00 H HETATM 206 H34 UNL 1 5.699 -8.079 -2.406 1.00 0.00 H HETATM 207 H35 UNL 1 3.823 -5.055 -2.646 1.00 0.00 H HETATM 208 H36 UNL 1 4.157 -3.393 -2.270 1.00 0.00 H HETATM 209 H37 UNL 1 6.147 -2.917 -0.900 1.00 0.00 H HETATM 210 H38 UNL 1 4.982 -1.465 -0.822 1.00 0.00 H HETATM 211 H39 UNL 1 5.546 -3.541 1.093 1.00 0.00 H HETATM 212 H40 UNL 1 2.918 -2.415 0.162 1.00 0.00 H HETATM 213 H41 UNL 1 2.389 -0.978 -1.235 1.00 0.00 H HETATM 214 H42 UNL 1 1.999 0.143 -0.069 1.00 0.00 H HETATM 215 H43 UNL 1 0.450 2.077 0.542 1.00 0.00 H HETATM 216 H44 UNL 1 -0.928 0.979 0.383 1.00 0.00 H HETATM 217 H45 UNL 1 0.253 1.084 2.537 1.00 0.00 H HETATM 218 H46 UNL 1 2.106 0.728 -2.287 1.00 0.00 H HETATM 219 H47 UNL 1 2.554 2.219 -3.037 1.00 0.00 H HETATM 220 H48 UNL 1 4.212 2.790 -3.069 1.00 0.00 H HETATM 221 H49 UNL 1 6.342 3.168 -1.995 1.00 0.00 H HETATM 222 H50 UNL 1 5.540 3.627 -0.409 1.00 0.00 H HETATM 223 H51 UNL 1 4.632 1.469 -0.471 1.00 0.00 H HETATM 224 H52 UNL 1 4.324 5.150 -3.373 1.00 0.00 H HETATM 225 H53 UNL 1 5.241 6.346 -1.857 1.00 0.00 H HETATM 226 H54 UNL 1 2.438 6.250 -2.455 1.00 0.00 H HETATM 227 H55 UNL 1 1.292 6.811 -0.584 1.00 0.00 H HETATM 228 H56 UNL 1 1.845 8.713 -0.145 1.00 0.00 H HETATM 229 H57 UNL 1 4.235 8.827 1.799 1.00 0.00 H HETATM 230 H58 UNL 1 3.159 10.224 1.263 1.00 0.00 H HETATM 231 H59 UNL 1 3.825 9.333 -0.943 1.00 0.00 H HETATM 232 H60 UNL 1 0.570 8.028 1.642 1.00 0.00 H HETATM 233 H61 UNL 1 1.102 9.358 3.346 1.00 0.00 H HETATM 234 H62 UNL 1 1.497 6.398 3.308 1.00 0.00 H HETATM 235 H63 UNL 1 4.161 8.431 5.339 1.00 0.00 H HETATM 236 H64 UNL 1 5.786 7.182 2.473 1.00 0.00 H HETATM 237 H65 UNL 1 5.409 5.897 1.295 1.00 0.00 H HETATM 238 H66 UNL 1 6.964 5.738 3.957 1.00 0.00 H HETATM 239 H67 UNL 1 8.193 4.680 1.870 1.00 0.00 H HETATM 240 H68 UNL 1 6.925 3.399 2.206 1.00 0.00 H HETATM 241 H69 UNL 1 6.486 3.516 5.163 1.00 0.00 H HETATM 242 H70 UNL 1 9.622 2.003 5.556 1.00 0.00 H HETATM 243 H71 UNL 1 7.964 2.093 6.384 1.00 0.00 H HETATM 244 H72 UNL 1 8.453 0.669 5.419 1.00 0.00 H HETATM 245 H73 UNL 1 4.715 3.447 1.836 1.00 0.00 H HETATM 246 H74 UNL 1 4.859 2.355 4.674 1.00 0.00 H HETATM 247 H75 UNL 1 5.692 1.696 2.017 1.00 0.00 H HETATM 248 H76 UNL 1 3.197 1.668 2.160 1.00 0.00 H HETATM 249 H77 UNL 1 2.563 2.780 4.733 1.00 0.00 H HETATM 250 H78 UNL 1 4.119 -0.302 3.265 1.00 0.00 H HETATM 251 H79 UNL 1 2.325 -0.102 3.556 1.00 0.00 H HETATM 252 H80 UNL 1 4.276 -0.277 5.372 1.00 0.00 H HETATM 253 H81 UNL 1 1.653 4.713 1.585 1.00 0.00 H HETATM 254 H82 UNL 1 -0.295 5.293 2.220 1.00 0.00 H HETATM 255 H83 UNL 1 0.695 4.567 -2.522 1.00 0.00 H HETATM 256 H84 UNL 1 3.091 4.317 -4.499 1.00 0.00 H HETATM 257 H85 UNL 1 1.884 5.647 -4.410 1.00 0.00 H HETATM 258 H86 UNL 1 0.786 3.586 -7.338 1.00 0.00 H HETATM 259 H87 UNL 1 2.511 3.476 -6.879 1.00 0.00 H HETATM 260 H88 UNL 1 1.686 5.102 -6.836 1.00 0.00 H HETATM 261 H89 UNL 1 0.067 0.753 -3.663 1.00 0.00 H HETATM 262 H90 UNL 1 -0.999 -0.060 -5.702 1.00 0.00 H HETATM 263 H91 UNL 1 -1.618 2.209 -3.381 1.00 0.00 H HETATM 264 H92 UNL 1 -1.629 2.082 -1.572 1.00 0.00 H HETATM 265 H93 UNL 1 -4.005 2.180 -3.535 1.00 0.00 H HETATM 266 H94 UNL 1 -3.276 4.255 -3.155 1.00 0.00 H HETATM 267 H95 UNL 1 -3.924 1.714 -0.572 1.00 0.00 H HETATM 268 H96 UNL 1 -6.200 2.649 -2.370 1.00 0.00 H HETATM 269 H97 UNL 1 -7.714 4.100 0.684 1.00 0.00 H HETATM 270 H98 UNL 1 -7.168 4.956 -0.778 1.00 0.00 H HETATM 271 H99 UNL 1 -8.214 3.446 -0.894 1.00 0.00 H HETATM 272 HA0 UNL 1 -4.725 0.372 -3.151 1.00 0.00 H HETATM 273 HA1 UNL 1 -5.003 -0.929 -0.402 1.00 0.00 H HETATM 274 HA2 UNL 1 -5.357 -1.635 -3.097 1.00 0.00 H HETATM 275 HA3 UNL 1 -6.991 0.416 -0.700 1.00 0.00 H HETATM 276 HA4 UNL 1 -8.589 -0.152 -2.542 1.00 0.00 H HETATM 277 HA5 UNL 1 -7.494 -1.352 -3.234 1.00 0.00 H HETATM 278 HA6 UNL 1 -6.873 0.251 -4.489 1.00 0.00 H HETATM 279 HA7 UNL 1 -8.101 -4.683 -0.784 1.00 0.00 H HETATM 280 HA8 UNL 1 -8.666 0.357 0.596 1.00 0.00 H HETATM 281 HA9 UNL 1 -9.928 -0.621 -0.176 1.00 0.00 H HETATM 282 HB0 UNL 1 -10.766 -1.365 1.788 1.00 0.00 H HETATM 283 HB1 UNL 1 -9.432 1.030 2.314 1.00 0.00 H HETATM 284 HB2 UNL 1 -8.904 -0.661 3.814 1.00 0.00 H HETATM 285 HB3 UNL 1 -10.002 -3.410 3.375 1.00 0.00 H HETATM 286 HB4 UNL 1 -10.988 -4.022 5.406 1.00 0.00 H HETATM 287 HB5 UNL 1 -12.480 -3.242 4.773 1.00 0.00 H HETATM 288 HB6 UNL 1 -11.825 -2.873 6.462 1.00 0.00 H HETATM 289 HB7 UNL 1 -6.863 -1.288 3.232 1.00 0.00 H HETATM 290 HB8 UNL 1 -6.138 -3.469 2.468 1.00 0.00 H HETATM 291 HB9 UNL 1 -8.373 -4.948 2.871 1.00 0.00 H HETATM 292 HC0 UNL 1 -7.878 -4.160 4.821 1.00 0.00 H HETATM 293 HC1 UNL 1 -6.686 -5.738 3.278 1.00 0.00 H HETATM 294 HC2 UNL 1 -5.911 -5.710 4.975 1.00 0.00 H HETATM 295 HC3 UNL 1 -4.181 -5.395 3.857 1.00 0.00 H HETATM 296 HC4 UNL 1 -7.730 -6.057 7.367 1.00 0.00 H HETATM 297 HC5 UNL 1 -8.062 -1.963 5.672 1.00 0.00 H HETATM 298 HC6 UNL 1 -7.974 -1.716 7.414 1.00 0.00 H HETATM 299 HC7 UNL 1 -7.203 0.343 6.107 1.00 0.00 H HETATM 300 HC8 UNL 1 -4.690 -0.434 5.879 1.00 0.00 H HETATM 301 HC9 UNL 1 -5.139 0.455 7.571 1.00 0.00 H HETATM 302 HD0 UNL 1 -7.925 -0.124 8.706 1.00 0.00 H HETATM 303 HD1 UNL 1 -8.352 3.190 9.055 1.00 0.00 H HETATM 304 HD2 UNL 1 -8.839 1.688 9.871 1.00 0.00 H HETATM 305 HD3 UNL 1 -7.610 2.848 10.650 1.00 0.00 H HETATM 306 HD4 UNL 1 -6.584 -1.912 8.753 1.00 0.00 H HETATM 307 HD5 UNL 1 -4.910 -2.602 9.933 1.00 0.00 H HETATM 308 HD6 UNL 1 -4.446 -0.826 11.160 1.00 0.00 H HETATM 309 HD7 UNL 1 -2.975 -2.669 8.368 1.00 0.00 H HETATM 310 HD8 UNL 1 -1.633 -2.260 10.134 1.00 0.00 H HETATM 311 HD9 UNL 1 -2.381 0.140 9.543 1.00 0.00 H HETATM 312 HE0 UNL 1 -1.236 -0.941 8.757 1.00 0.00 H HETATM 313 HE1 UNL 1 -2.460 0.994 7.635 1.00 0.00 H HETATM 314 HE2 UNL 1 0.232 -1.905 -3.248 1.00 0.00 H HETATM 315 HE3 UNL 1 1.929 -1.594 -4.593 1.00 0.00 H HETATM 316 HE4 UNL 1 1.289 -4.415 0.394 1.00 0.00 H HETATM 317 HE5 UNL 1 2.718 -5.703 1.513 1.00 0.00 H HETATM 318 HE6 UNL 1 2.155 -6.552 -0.505 1.00 0.00 H HETATM 319 HE7 UNL 1 1.569 -4.775 -2.669 1.00 0.00 H HETATM 320 HE8 UNL 1 4.707 -8.496 -5.179 1.00 0.00 H HETATM 321 HE9 UNL 1 2.279 -9.015 -6.045 1.00 0.00 H HETATM 322 HF0 UNL 1 2.104 -7.558 -7.139 1.00 0.00 H HETATM 323 HF1 UNL 1 0.761 -8.030 -4.470 1.00 0.00 H HETATM 324 HF2 UNL 1 0.670 -6.507 -5.415 1.00 0.00 H HETATM 325 HF3 UNL 1 -0.550 -7.341 -7.169 1.00 0.00 H HETATM 326 HF4 UNL 1 -0.466 -9.095 -6.648 1.00 0.00 H HETATM 327 HF5 UNL 1 -2.546 -7.890 -6.094 1.00 0.00 H HETATM 328 HF6 UNL 1 -1.606 -6.808 -5.011 1.00 0.00 H HETATM 329 HF7 UNL 1 -1.976 -9.840 -4.958 1.00 0.00 H HETATM 330 HF8 UNL 1 -0.723 -9.148 -3.934 1.00 0.00 H HETATM 331 HF9 UNL 1 -3.708 -8.461 -3.920 1.00 0.00 H HETATM 332 HG0 UNL 1 -3.017 -9.685 -2.834 1.00 0.00 H HETATM 333 HG1 UNL 1 -2.375 -6.688 -2.973 1.00 0.00 H HETATM 334 HG2 UNL 1 -1.607 -7.880 -1.800 1.00 0.00 H HETATM 335 HG3 UNL 1 -4.588 -7.279 -2.282 1.00 0.00 H HETATM 336 HG4 UNL 1 -4.011 -8.587 -1.247 1.00 0.00 H HETATM 337 HG5 UNL 1 -4.810 -6.661 0.132 1.00 0.00 H HETATM 338 HG6 UNL 1 -3.146 -7.126 0.449 1.00 0.00 H HETATM 339 HG7 UNL 1 -3.904 -4.787 -1.443 1.00 0.00 H HETATM 340 HG8 UNL 1 -2.242 -5.254 -0.783 1.00 0.00 H HETATM 341 HG9 UNL 1 -4.695 -4.390 0.844 1.00 0.00 H HETATM 342 HH0 UNL 1 -3.094 -4.926 1.469 1.00 0.00 H HETATM 343 HH1 UNL 1 -3.154 -2.557 -0.466 1.00 0.00 H HETATM 344 HH2 UNL 1 -1.926 -3.135 0.685 1.00 0.00 H HETATM 345 HH3 UNL 1 -4.605 -2.102 1.594 1.00 0.00 H HETATM 346 HH4 UNL 1 -3.285 -2.643 2.654 1.00 0.00 H HETATM 347 HH5 UNL 1 -2.923 -0.300 0.672 1.00 0.00 H HETATM 348 HH6 UNL 1 -1.899 -0.875 2.080 1.00 0.00 H HETATM 349 HH7 UNL 1 -4.788 -0.102 2.463 1.00 0.00 H HETATM 350 HH8 UNL 1 -3.512 -0.518 3.655 1.00 0.00 H HETATM 351 HH9 UNL 1 -2.393 1.629 3.250 1.00 0.00 H HETATM 352 HI0 UNL 1 -3.351 1.896 1.780 1.00 0.00 H HETATM 353 HI1 UNL 1 -5.463 1.643 3.414 1.00 0.00 H HETATM 354 HI2 UNL 1 -4.218 1.614 4.703 1.00 0.00 H HETATM 355 HI3 UNL 1 -3.574 3.790 4.506 1.00 0.00 H HETATM 356 HI4 UNL 1 -4.402 4.132 2.972 1.00 0.00 H HETATM 357 HI5 UNL 1 -6.611 3.428 4.186 1.00 0.00 H HETATM 358 HI6 UNL 1 -5.643 3.307 5.685 1.00 0.00 H HETATM 359 HI7 UNL 1 -5.145 5.767 5.574 1.00 0.00 H HETATM 360 HI8 UNL 1 -6.071 5.881 4.056 1.00 0.00 H HETATM 361 HI9 UNL 1 -8.072 4.939 5.263 1.00 0.00 H HETATM 362 HJ0 UNL 1 -7.106 4.923 6.737 1.00 0.00 H HETATM 363 HJ1 UNL 1 -6.630 7.450 6.252 1.00 0.00 H HETATM 364 HJ2 UNL 1 -8.255 6.991 6.911 1.00 0.00 H HETATM 365 HJ3 UNL 1 -8.090 7.350 5.163 1.00 0.00 H CONECT 1 2 173 174 175 CONECT 2 3 176 177 CONECT 3 4 178 179 CONECT 4 5 180 181 CONECT 5 6 182 183 CONECT 6 7 184 185 CONECT 7 8 186 187 CONECT 8 9 188 189 CONECT 9 10 190 191 CONECT 10 11 192 193 CONECT 11 12 194 195 CONECT 12 13 196 197 CONECT 13 14 198 199 CONECT 14 15 15 200 CONECT 15 16 201 CONECT 16 17 18 202 CONECT 17 203 CONECT 18 19 148 204 CONECT 19 20 205 206 CONECT 20 21 CONECT 21 22 146 207 CONECT 22 23 CONECT 23 24 26 208 CONECT 24 25 209 210 CONECT 25 211 CONECT 26 27 144 212 CONECT 27 28 CONECT 28 29 142 213 CONECT 29 30 CONECT 30 31 33 214 CONECT 31 32 215 216 CONECT 32 217 CONECT 33 34 80 218 CONECT 34 35 CONECT 35 36 75 219 CONECT 36 37 CONECT 37 38 40 220 CONECT 38 39 221 222 CONECT 39 223 CONECT 40 41 42 224 CONECT 41 225 CONECT 42 43 75 226 CONECT 43 44 CONECT 44 45 73 227 CONECT 45 46 CONECT 46 47 49 228 CONECT 47 48 229 230 CONECT 48 231 CONECT 49 50 51 232 CONECT 50 233 CONECT 51 52 73 234 CONECT 52 53 CONECT 53 54 57 72 CONECT 54 55 55 56 CONECT 56 235 CONECT 57 58 236 237 CONECT 58 59 60 238 CONECT 59 239 CONECT 60 61 65 240 CONECT 61 62 241 CONECT 62 63 64 64 CONECT 63 242 243 244 CONECT 65 66 72 245 CONECT 66 67 68 246 CONECT 67 247 CONECT 68 69 70 248 CONECT 69 249 CONECT 70 71 250 251 CONECT 71 252 CONECT 73 74 253 CONECT 74 254 CONECT 75 76 255 CONECT 76 77 256 257 CONECT 77 78 79 79 CONECT 78 258 259 260 CONECT 80 81 142 261 CONECT 81 82 CONECT 82 83 86 141 CONECT 83 84 84 85 CONECT 85 262 CONECT 86 87 263 264 CONECT 87 88 89 265 CONECT 88 266 CONECT 89 90 94 267 CONECT 90 91 268 CONECT 91 92 93 93 CONECT 92 269 270 271 CONECT 94 95 141 272 CONECT 95 96 97 273 CONECT 96 274 CONECT 97 98 100 275 CONECT 98 99 276 277 CONECT 99 278 CONECT 100 101 CONECT 101 102 105 140 CONECT 102 103 103 104 CONECT 104 279 CONECT 105 106 280 281 CONECT 106 107 108 282 CONECT 107 283 CONECT 108 109 113 284 CONECT 109 110 285 CONECT 110 111 112 112 CONECT 111 286 287 288 CONECT 113 114 140 289 CONECT 114 115 116 290 CONECT 115 291 CONECT 116 117 119 292 CONECT 117 118 293 294 CONECT 118 295 CONECT 119 120 CONECT 120 121 124 139 CONECT 121 122 122 123 CONECT 123 296 CONECT 124 125 297 298 CONECT 125 126 127 299 CONECT 126 300 CONECT 127 128 132 301 CONECT 128 129 302 CONECT 129 130 131 131 CONECT 130 303 304 305 CONECT 132 133 139 306 CONECT 133 134 135 307 CONECT 134 308 CONECT 135 136 137 309 CONECT 136 310 CONECT 137 138 311 312 CONECT 138 313 CONECT 142 143 314 CONECT 143 315 CONECT 144 145 146 316 CONECT 145 317 CONECT 146 147 318 CONECT 147 319 CONECT 148 149 320 CONECT 149 150 150 151 CONECT 151 152 321 322 CONECT 152 153 323 324 CONECT 153 154 325 326 CONECT 154 155 327 328 CONECT 155 156 329 330 CONECT 156 157 331 332 CONECT 157 158 333 334 CONECT 158 159 335 336 CONECT 159 160 337 338 CONECT 160 161 339 340 CONECT 161 162 341 342 CONECT 162 163 343 344 CONECT 163 164 345 346 CONECT 164 165 347 348 CONECT 165 166 349 350 CONECT 166 167 351 352 CONECT 167 168 353 354 CONECT 168 169 355 356 CONECT 169 170 357 358 CONECT 170 171 359 360 CONECT 171 172 361 362 CONECT 172 363 364 365 END SMILES for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O INCHI for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0))InChI=1S/C112H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-77(138)117-63(64(131)41-39-37-35-33-31-29-21-19-17-15-13-11-9-2)56-157-102-89(146)88(145)93(75(54-124)160-102)163-104-91(148)100(94(76(55-125)161-104)164-101-62(43-57(3)126)92(84(141)71(50-120)158-101)162-103-90(147)99(85(142)72(51-121)159-103)171-111(107(153)154)46-67(134)79(114-59(5)128)96(168-111)83(140)70(137)49-119)172-112(108(155)156)47-68(135)81(116-61(7)130)98(170-112)87(144)74(53-123)166-110(106(151)152)45-66(133)80(115-60(6)129)97(169-110)86(143)73(52-122)165-109(105(149)150)44-65(132)78(113-58(4)127)95(167-109)82(139)69(136)48-118/h39,41,62-76,78-104,118-125,131-137,139-148H,8-38,40,42-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,138)(H,149,150)(H,151,152)(H,153,154)(H,155,156)/t62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,96?,97?,98?,99+,100-,101+,102-,103+,104+,109-,110-,111+,112+/m1/s1 3D Structure for HMDB0011956 (Ganglioside GQ1c (d18:1/23:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C112H193N5O55 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2489.7313 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2488.245905411 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C112H193N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-77(138)117-63(64(131)41-39-37-35-33-31-29-21-19-17-15-13-11-9-2)56-157-102-89(146)88(145)93(75(54-124)160-102)163-104-91(148)100(94(76(55-125)161-104)164-101-62(43-57(3)126)92(84(141)71(50-120)158-101)162-103-90(147)99(85(142)72(51-121)159-103)171-111(107(153)154)46-67(134)79(114-59(5)128)96(168-111)83(140)70(137)49-119)172-112(108(155)156)47-68(135)81(116-61(7)130)98(170-112)87(144)74(53-123)166-110(106(151)152)45-66(133)80(115-60(6)129)97(169-110)86(143)73(52-122)165-109(105(149)150)44-65(132)78(113-58(4)127)95(167-109)82(139)69(136)48-118/h39,41,62-76,78-104,118-125,131-137,139-148H,8-38,40,42-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,138)(H,149,150)(H,151,152)(H,153,154)(H,155,156)/t62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-,80-,81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,96?,97?,98?,99+,100-,101+,102-,103+,104+,109-,110-,111+,112+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQUFSSGOJGBUTC-UOYKXGMQSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028625 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- 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 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
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.