Showing metabocard for IV2Fuc-nLc4Cer (HMDB0062482)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-23 02:09:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | IV2Fuc-nLc4Cer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid is a moderately basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062482 (IV2Fuc-nLc4Cer)
Mrv1652303231703092D
110114 0 0 1 0 999 V2000
9.2881 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 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
2 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 6 0 0 0
18 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 6 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 6 0 0 0
42 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 6 0 0 0
48 47 1 1 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 6 0 0 0
58 57 1 6 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 6 0 0 0
63 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 6 0 0 0
65 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 6 0 0 0
68 71 1 0 0 0 0
58 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 6 0 0 0
74 73 1 6 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 1 0 0 0
80 83 1 0 0 0 0
83 84 1 6 0 0 0
83 85 1 1 0 0 0
83 86 1 0 0 0 0
74 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 1 0 0 0
55 89 1 0 0 0 0
89 90 1 6 0 0 0
89 91 1 1 0 0 0
89 92 1 0 0 0 0
48 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 1 0 0 0
94 95 2 0 0 0 0
95 96 1 4 0 0 0
95 97 1 0 0 0 0
45 98 1 0 0 0 0
35 98 1 0 0 0 0
98 99 1 6 0 0 0
98100 1 6 0 0 0
32101 1 0 0 0 0
101102 1 1 0 0 0
101103 1 6 0 0 0
101104 1 0 0 0 0
25104 1 0 0 0 0
104105 1 6 0 0 0
104106 1 6 0 0 0
21107 1 6 0 0 0
107108 2 0 0 0 0
108109 1 4 0 0 0
108110 1 0 0 0 0
M END
3D MOL for HMDB0062482 (IV2Fuc-nLc4Cer)HMDB0062482
RDKit 3D
IV2Fuc-nLc4Cer
173177 0 0 0 0 0 0 0 0999 V2000
17.9076 0.4298 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0790 -0.2470 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1048 0.7716 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2067 0.1952 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0297 -0.2593 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3978 -0.8601 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4971 -0.1144 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.4251 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 -0.7119 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1473 -0.1676 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2843 -1.2504 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 -2.2705 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9881 -3.3422 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6077 -3.1325 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -2.1821 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 -0.7826 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8632 -0.5586 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 0.1282 0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3275 -0.2334 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -0.0768 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 1.1849 0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 1.5704 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 1.0669 0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3908 -0.4494 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7941 1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 1.5813 -0.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0888 2.4002 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 1.9764 -1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4795 2.8513 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 2.4324 -3.0773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8606 3.3504 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 4.6496 -3.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 2.5008 -2.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9494 3.8037 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.5994 -0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7107 1.8609 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5480 0.7571 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8190 1.0560 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4042 -0.2273 -0.6387 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5157 -0.3059 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8834 -1.6351 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8070 -0.6718 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7106 -1.6687 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7514 -1.4413 1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5502 -2.4467 2.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 -1.9273 3.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7955 -2.9221 4.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2938 -2.4774 6.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5475 -1.6984 3.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2162 -2.8602 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0571 -1.2254 2.4114 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2854 -1.8134 2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1382 -1.4989 1.1890 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5239 -0.4951 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2843 -1.0639 -0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8074 -0.7224 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3677 -1.4556 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0949 -2.9359 -2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8762 -1.1749 -3.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5912 -2.2892 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1070 -0.0268 -2.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4309 0.3403 -2.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7076 -0.5017 -0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6756 0.5949 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.0078 1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7224 -1.3198 2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 0.3611 1.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5960 0.3471 2.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 1.2873 3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 2.4257 3.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 1.2099 3.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 1.9221 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9276 0.9737 0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 2.3753 -1.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9797 2.9501 -2.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 1.4426 -1.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4143 2.0904 -2.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6990 1.4905 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4409 2.3852 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4623 3.7596 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2288 2.0644 1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2464 1.4112 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2050 0.6016 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7196 -0.2556 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8331 -0.5719 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5318 -1.1116 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4674 1.1106 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6040 1.6533 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7197 -0.7163 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4396 0.9428 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7291 0.5744 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7318 -1.0624 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2555 -1.3191 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8834 -1.8234 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2265 -0.8235 -3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0705 0.6871 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3292 1.2355 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 0.8271 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2054 -1.3832 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0043 -1.1918 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6071 0.3863 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4108 0.5768 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4236 -0.7987 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8975 -1.7737 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9062 -2.7523 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5192 -1.8071 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4910 -3.8945 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 -4.1730 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -4.1279 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -2.5004 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 -0.5263 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2619 -0.4882 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4037 -0.0099 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -1.2477 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 0.4242 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 1.9151 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 1.3994 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -0.7457 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -0.9565 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -0.0916 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 0.7319 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 0.9993 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 1.3959 -3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 3.3434 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 3.0994 -4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 5.2020 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 2.1910 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 4.2818 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 0.5742 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 -0.0944 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -0.8871 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2639 0.1527 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3827 0.2945 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6167 -1.9589 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1363 0.2337 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6061 -0.4758 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5001 -1.0034 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2554 -3.9016 4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7050 -3.0962 5.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3582 -3.2294 6.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7978 -0.9273 4.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0395 -3.6263 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2298 -0.1123 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9851 -1.2625 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4491 -2.4927 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3689 -2.1438 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9382 -1.0703 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6137 -3.2947 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0427 -3.5051 -3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4181 -3.2440 -3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1788 -0.7730 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3901 -2.0367 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4361 0.7904 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8263 0.1234 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3818 -1.3067 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7688 0.9714 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8755 -1.6872 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -2.0448 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 1.0495 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2784 2.1269 3.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 3.1935 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 2.8231 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 1.8844 4.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 2.9073 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 0.1380 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 3.1822 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 3.9441 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.4826 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 2.3134 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4208 4.2366 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 4.3934 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2959 3.8075 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8209 1.7365 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 3
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
42 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 2 3
69 70 1 0
69 71 1 0
35 72 1 0
72 73 1 0
26 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
18 78 1 0
78 79 2 3
79 80 1 0
79 81 1 0
76 21 1 0
72 28 1 0
67 37 1 0
53 44 1 0
63 55 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 0
3 88 1 0
4 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
15110 1 0
16111 1 6
17112 1 0
18113 1 1
19114 1 0
19115 1 0
21116 1 1
23117 1 1
24118 1 0
24119 1 0
25120 1 0
26121 1 6
28122 1 6
30123 1 6
31124 1 0
31125 1 0
32126 1 0
33127 1 6
34128 1 0
35129 1 6
37130 1 6
39131 1 6
40132 1 0
40133 1 0
41134 1 0
42135 1 1
44136 1 1
46137 1 1
47138 1 0
47139 1 0
48140 1 0
49141 1 1
50142 1 0
51143 1 1
52144 1 0
53145 1 6
55146 1 1
57147 1 6
58148 1 0
58149 1 0
58150 1 0
59151 1 6
60152 1 0
61153 1 6
62154 1 0
63155 1 1
64156 1 0
65157 1 6
66158 1 0
67159 1 1
70160 1 0
70161 1 0
70162 1 0
71163 1 0
72164 1 1
73165 1 0
74166 1 1
75167 1 0
76168 1 6
77169 1 0
80170 1 0
80171 1 0
80172 1 0
81173 1 0
M END
3D SDF for HMDB0062482 (IV2Fuc-nLc4Cer)
Mrv1652303231703092D
110114 0 0 1 0 999 V2000
9.2881 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 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
2 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 6 0 0 0
18 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 6 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 6 0 0 0
42 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 6 0 0 0
48 47 1 1 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 6 0 0 0
58 57 1 6 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 6 0 0 0
63 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 6 0 0 0
65 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 6 0 0 0
68 71 1 0 0 0 0
58 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 6 0 0 0
74 73 1 6 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 1 0 0 0
80 83 1 0 0 0 0
83 84 1 6 0 0 0
83 85 1 1 0 0 0
83 86 1 0 0 0 0
74 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 1 0 0 0
55 89 1 0 0 0 0
89 90 1 6 0 0 0
89 91 1 1 0 0 0
89 92 1 0 0 0 0
48 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 1 0 0 0
94 95 2 0 0 0 0
95 96 1 4 0 0 0
95 97 1 0 0 0 0
45 98 1 0 0 0 0
35 98 1 0 0 0 0
98 99 1 6 0 0 0
98100 1 6 0 0 0
32101 1 0 0 0 0
101102 1 1 0 0 0
101103 1 6 0 0 0
101104 1 0 0 0 0
25104 1 0 0 0 0
104105 1 6 0 0 0
104106 1 6 0 0 0
21107 1 6 0 0 0
107108 2 0 0 0 0
108109 1 4 0 0 0
108110 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062482
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C52H92N2O27/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(61)27(53-25(3)59)23-72-49-42(70)40(68)45(32(22-58)77-49)78-51-43(71)46(36(64)30(20-56)74-51)80-48-33(54-26(4)60)37(65)44(31(21-57)76-48)79-52-47(39(67)35(63)29(19-55)75-52)81-50-41(69)38(66)34(62)24(2)73-50/h17-18,24,27-52,55-58,61-71H,5-16,19-23H2,1-4H3,(H,53,59)(H,54,60)/t24-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-/m0/s1
> <INCHI_KEY>
NEEVJWBFLIJSEA-MBFXWAGNSA-N
> <FORMULA>
C52H92N2O27
> <MOLECULAR_WEIGHT>
1177.295
> <EXACT_MASS>
1176.58874571
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
124.96765691001997
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid
> <ALOGPS_LOGP>
0.53
> <JCHEM_LOGP>
-2.0706685496666664
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.976810106391513
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.280169642900504
> <JCHEM_PKA_STRONGEST_BASIC>
2.508318351204538
> <JCHEM_POLAR_SURFACE_AREA>
460.9300000000001
> <JCHEM_REFRACTIVITY>
274.0033000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062482 (IV2Fuc-nLc4Cer)HMDB0062482
RDKit 3D
IV2Fuc-nLc4Cer
173177 0 0 0 0 0 0 0 0999 V2000
17.9076 0.4298 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0790 -0.2470 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1048 0.7716 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2067 0.1952 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0297 -0.2593 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3978 -0.8601 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4971 -0.1144 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2521 0.4251 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4257 -0.7119 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1473 -0.1676 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2843 -1.2504 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 -2.2705 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9881 -3.3422 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6077 -3.1325 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -2.1821 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 -0.7826 -0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8632 -0.5586 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 0.1282 0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3275 -0.2334 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -0.0768 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 1.1849 0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6425 1.5704 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 1.0669 0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3908 -0.4494 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.7941 1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 1.5813 -0.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0888 2.4002 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 1.9764 -1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4795 2.8513 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 2.4324 -3.0773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8606 3.3504 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 4.6496 -3.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 2.5008 -2.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9494 3.8037 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.5994 -0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7107 1.8609 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5480 0.7571 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8190 1.0560 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4042 -0.2273 -0.6387 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5157 -0.3059 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8834 -1.6351 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8070 -0.6718 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7106 -1.6687 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7514 -1.4413 1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5502 -2.4467 2.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0793 -1.9273 3.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7955 -2.9221 4.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2938 -2.4774 6.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5475 -1.6984 3.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2162 -2.8602 4.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0571 -1.2254 2.4114 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2854 -1.8134 2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1382 -1.4989 1.1890 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5239 -0.4951 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2843 -1.0639 -0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8074 -0.7224 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3677 -1.4556 -2.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0949 -2.9359 -2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8762 -1.1749 -3.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5912 -2.2892 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1070 -0.0268 -2.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4309 0.3403 -2.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7076 -0.5017 -0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6756 0.5949 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.0078 1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7224 -1.3198 2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 0.3611 1.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5960 0.3471 2.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 1.2873 3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 2.4257 3.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 1.2099 3.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 1.9221 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9276 0.9737 0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 2.3753 -1.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9797 2.9501 -2.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 1.4426 -1.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4143 2.0904 -2.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6990 1.4905 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4409 2.3852 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4623 3.7596 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2288 2.0644 1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2464 1.4112 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2050 0.6016 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7196 -0.2556 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8331 -0.5719 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5318 -1.1116 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4674 1.1106 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6040 1.6533 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7197 -0.7163 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4396 0.9428 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7291 0.5744 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7318 -1.0624 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2555 -1.3191 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8834 -1.8234 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2265 -0.8235 -3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0705 0.6871 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3292 1.2355 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 0.8271 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2054 -1.3832 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0043 -1.1918 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6071 0.3863 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4108 0.5768 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4236 -0.7987 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8975 -1.7737 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9062 -2.7523 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5192 -1.8071 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4910 -3.8945 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 -4.1730 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -4.1279 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -2.5004 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 -0.5263 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2619 -0.4882 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4037 -0.0099 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -1.2477 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 0.4242 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 1.9151 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 1.3994 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -0.7457 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -0.9565 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -0.0916 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 0.7319 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 0.9993 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 1.3959 -3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 3.3434 -4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 3.0994 -4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 5.2020 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 2.1910 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 4.2818 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 0.5742 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 -0.0944 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -0.8871 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2639 0.1527 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3827 0.2945 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6167 -1.9589 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1363 0.2337 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6061 -0.4758 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5001 -1.0034 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2554 -3.9016 4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7050 -3.0962 5.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3582 -3.2294 6.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7978 -0.9273 4.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0395 -3.6263 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2298 -0.1123 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9851 -1.2625 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4491 -2.4927 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3689 -2.1438 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9382 -1.0703 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6137 -3.2947 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0427 -3.5051 -3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4181 -3.2440 -3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1788 -0.7730 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3901 -2.0367 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4361 0.7904 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8263 0.1234 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3818 -1.3067 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7688 0.9714 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8755 -1.6872 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -2.0448 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 1.0495 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2784 2.1269 3.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 3.1935 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 2.8231 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 1.8844 4.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 2.9073 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 0.1380 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 3.1822 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 3.9441 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.4826 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 2.3134 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4208 4.2366 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 4.3934 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2959 3.8075 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8209 1.7365 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 3
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
42 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 2 3
69 70 1 0
69 71 1 0
35 72 1 0
72 73 1 0
26 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
18 78 1 0
78 79 2 3
79 80 1 0
79 81 1 0
76 21 1 0
72 28 1 0
67 37 1 0
53 44 1 0
63 55 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 0
3 88 1 0
4 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
15110 1 0
16111 1 6
17112 1 0
18113 1 1
19114 1 0
19115 1 0
21116 1 1
23117 1 1
24118 1 0
24119 1 0
25120 1 0
26121 1 6
28122 1 6
30123 1 6
31124 1 0
31125 1 0
32126 1 0
33127 1 6
34128 1 0
35129 1 6
37130 1 6
39131 1 6
40132 1 0
40133 1 0
41134 1 0
42135 1 1
44136 1 1
46137 1 1
47138 1 0
47139 1 0
48140 1 0
49141 1 1
50142 1 0
51143 1 1
52144 1 0
53145 1 6
55146 1 1
57147 1 6
58148 1 0
58149 1 0
58150 1 0
59151 1 6
60152 1 0
61153 1 6
62154 1 0
63155 1 1
64156 1 0
65157 1 6
66158 1 0
67159 1 1
70160 1 0
70161 1 0
70162 1 0
71163 1 0
72164 1 1
73165 1 0
74166 1 1
75167 1 0
76168 1 6
77169 1 0
80170 1 0
80171 1 0
80172 1 0
81173 1 0
M END
PDB for HMDB0062482 (IV2Fuc-nLc4Cer)HEADER PROTEIN 23-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-MAR-17 0 HETATM 1 H UNK 0 17.338 -13.090 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.672 -10.780 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.339 -10.780 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.673 -11.550 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 24.006 -10.780 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 25.340 -11.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 26.674 -10.780 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 28.007 -11.550 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 29.341 -10.780 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 30.675 -11.550 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 32.008 -10.780 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 33.342 -11.550 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 34.676 -10.780 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.004 -10.780 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 14.670 -10.010 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 17.338 -10.010 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 17.338 -8.470 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 14.670 -8.470 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 16.004 -7.700 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 13.337 -6.160 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 14.670 -5.390 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 12.003 -3.850 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 12.003 -0.770 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 10.669 -1.540 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 13.337 -1.540 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 14.670 -0.770 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 13.337 -0.000 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 12.003 0.770 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 13.337 1.540 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 10.669 -0.000 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 9.336 0.770 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 8.002 1.540 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 6.668 0.770 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 9.336 3.850 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 8.002 3.080 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 10.669 3.080 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 12.003 3.850 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.003 5.390 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 10.669 6.160 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 14.670 5.390 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 16.004 6.160 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.004 3.080 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.670 6.930 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 14.670 8.470 0.000 0.00 0.00 H+0 HETATM 57 O UNK 0 16.004 7.700 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 17.338 8.470 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 14.670 10.010 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 14.670 11.550 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 14.670 13.090 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 13.337 12.320 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 13.337 13.860 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 16.004 12.320 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 17.338 13.090 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 16.004 13.860 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 17.338 11.550 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 18.672 10.780 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 18.672 12.320 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 17.338 10.010 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 16.004 10.780 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 18.672 9.240 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 20.005 10.010 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 20.005 8.470 0.000 0.00 0.00 H+0 HETATM 76 O UNK 0 20.005 11.550 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 21.339 12.320 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 22.673 13.090 0.000 0.00 0.00 H+0 HETATM 79 C UNK 0 21.339 13.860 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 22.673 11.550 0.000 0.00 0.00 C+0 HETATM 81 H UNK 0 24.006 10.780 0.000 0.00 0.00 H+0 HETATM 82 O UNK 0 24.006 12.320 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 22.673 10.010 0.000 0.00 0.00 C+0 HETATM 84 H UNK 0 22.673 8.470 0.000 0.00 0.00 H+0 HETATM 85 O UNK 0 24.006 9.240 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 87 H UNK 0 21.339 10.780 0.000 0.00 0.00 H+0 HETATM 88 O UNK 0 21.339 7.700 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 13.337 7.700 0.000 0.00 0.00 C+0 HETATM 90 H UNK 0 12.003 8.470 0.000 0.00 0.00 H+0 HETATM 91 O UNK 0 13.337 9.240 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 12.003 6.930 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 13.337 6.160 0.000 0.00 0.00 H+0 HETATM 94 N UNK 0 10.669 7.700 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 9.336 5.390 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 8.002 7.700 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 99 H UNK 0 10.669 1.540 0.000 0.00 0.00 H+0 HETATM 100 O UNK 0 13.337 3.080 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 102 H UNK 0 16.004 -3.080 0.000 0.00 0.00 H+0 HETATM 103 O UNK 0 16.004 -1.540 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 14.670 -3.850 0.000 0.00 0.00 C+0 HETATM 105 H UNK 0 13.337 -3.080 0.000 0.00 0.00 H+0 HETATM 106 O UNK 0 16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 107 N UNK 0 13.337 -9.240 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 13.337 -10.780 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 16 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 CONECT 16 2 17 18 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 23 107 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 104 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 32 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 28 33 34 101 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 98 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 40 42 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 CONECT 42 38 43 44 45 CONECT 43 42 CONECT 44 42 CONECT 45 42 46 47 98 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 92 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 55 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 51 56 57 89 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 71 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 65 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 CONECT 65 61 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 69 70 71 CONECT 69 68 CONECT 70 68 CONECT 71 68 58 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 86 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 81 82 83 CONECT 81 80 CONECT 82 80 CONECT 83 80 84 85 86 CONECT 84 83 CONECT 85 83 CONECT 86 83 74 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 55 90 91 92 CONECT 90 89 CONECT 91 89 CONECT 92 89 48 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 45 35 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 32 102 103 104 CONECT 102 101 CONECT 103 101 CONECT 104 101 25 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 21 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 MASTER 0 0 0 0 0 0 0 0 110 0 228 0 END 3D PDB for HMDB0062482 (IV2Fuc-nLc4Cer)COMPND HMDB0062482 HETATM 1 C1 UNL 1 17.908 0.430 3.383 1.00 0.00 C HETATM 2 C2 UNL 1 17.079 -0.247 2.275 1.00 0.00 C HETATM 3 C3 UNL 1 16.105 0.772 1.758 1.00 0.00 C HETATM 4 C4 UNL 1 15.207 0.195 0.670 1.00 0.00 C HETATM 5 C5 UNL 1 16.030 -0.259 -0.461 1.00 0.00 C HETATM 6 C6 UNL 1 15.398 -0.860 -1.639 1.00 0.00 C HETATM 7 C7 UNL 1 14.497 -0.114 -2.521 1.00 0.00 C HETATM 8 C8 UNL 1 13.252 0.425 -1.959 1.00 0.00 C HETATM 9 C9 UNL 1 12.426 -0.712 -1.354 1.00 0.00 C HETATM 10 C10 UNL 1 11.147 -0.168 -0.770 1.00 0.00 C HETATM 11 C11 UNL 1 10.284 -1.250 -0.161 1.00 0.00 C HETATM 12 C12 UNL 1 9.901 -2.271 -1.184 1.00 0.00 C HETATM 13 C13 UNL 1 8.988 -3.342 -0.753 1.00 0.00 C HETATM 14 C14 UNL 1 7.608 -3.132 -0.410 1.00 0.00 C HETATM 15 C15 UNL 1 6.738 -2.182 -0.406 1.00 0.00 C HETATM 16 C16 UNL 1 6.868 -0.783 -0.811 1.00 0.00 C HETATM 17 O1 UNL 1 5.863 -0.559 -1.798 1.00 0.00 O HETATM 18 C17 UNL 1 6.592 0.128 0.364 1.00 0.00 C HETATM 19 C18 UNL 1 5.328 -0.233 1.047 1.00 0.00 C HETATM 20 O2 UNL 1 4.142 -0.077 0.413 1.00 0.00 O HETATM 21 C19 UNL 1 3.738 1.185 0.111 1.00 0.00 C HETATM 22 O3 UNL 1 2.642 1.570 0.935 1.00 0.00 O HETATM 23 C20 UNL 1 1.439 1.067 0.517 1.00 0.00 C HETATM 24 C21 UNL 1 1.391 -0.449 0.586 1.00 0.00 C HETATM 25 O4 UNL 1 1.606 -0.794 1.925 1.00 0.00 O HETATM 26 C22 UNL 1 1.018 1.581 -0.843 1.00 0.00 C HETATM 27 O5 UNL 1 -0.089 2.400 -0.686 1.00 0.00 O HETATM 28 C23 UNL 1 -1.230 1.976 -1.359 1.00 0.00 C HETATM 29 O6 UNL 1 -1.479 2.851 -2.430 1.00 0.00 O HETATM 30 C24 UNL 1 -2.635 2.432 -3.077 1.00 0.00 C HETATM 31 C25 UNL 1 -2.861 3.350 -4.256 1.00 0.00 C HETATM 32 O7 UNL 1 -3.003 4.650 -3.784 1.00 0.00 O HETATM 33 C26 UNL 1 -3.834 2.501 -2.186 1.00 0.00 C HETATM 34 O8 UNL 1 -3.949 3.804 -1.704 1.00 0.00 O HETATM 35 C27 UNL 1 -3.637 1.599 -0.966 1.00 0.00 C HETATM 36 O9 UNL 1 -4.711 1.861 -0.084 1.00 0.00 O HETATM 37 C28 UNL 1 -5.548 0.757 0.057 1.00 0.00 C HETATM 38 O10 UNL 1 -6.819 1.056 -0.526 1.00 0.00 O HETATM 39 C29 UNL 1 -7.404 -0.227 -0.639 1.00 0.00 C HETATM 40 C30 UNL 1 -8.516 -0.306 -1.614 1.00 0.00 C HETATM 41 O11 UNL 1 -8.883 -1.635 -1.734 1.00 0.00 O HETATM 42 C31 UNL 1 -7.807 -0.672 0.719 1.00 0.00 C HETATM 43 O12 UNL 1 -8.711 -1.669 0.750 1.00 0.00 O HETATM 44 C32 UNL 1 -9.751 -1.441 1.649 1.00 0.00 C HETATM 45 O13 UNL 1 -9.550 -2.447 2.635 1.00 0.00 O HETATM 46 C33 UNL 1 -10.079 -1.927 3.815 1.00 0.00 C HETATM 47 C34 UNL 1 -9.796 -2.922 4.916 1.00 0.00 C HETATM 48 O14 UNL 1 -10.294 -2.477 6.146 1.00 0.00 O HETATM 49 C35 UNL 1 -11.548 -1.698 3.705 1.00 0.00 C HETATM 50 O15 UNL 1 -12.216 -2.860 4.163 1.00 0.00 O HETATM 51 C36 UNL 1 -12.057 -1.225 2.411 1.00 0.00 C HETATM 52 O16 UNL 1 -13.285 -1.813 2.096 1.00 0.00 O HETATM 53 C37 UNL 1 -11.138 -1.499 1.189 1.00 0.00 C HETATM 54 O17 UNL 1 -11.524 -0.495 0.283 1.00 0.00 O HETATM 55 C38 UNL 1 -12.284 -1.064 -0.737 1.00 0.00 C HETATM 56 O18 UNL 1 -11.807 -0.722 -1.988 1.00 0.00 O HETATM 57 C39 UNL 1 -12.368 -1.456 -2.996 1.00 0.00 C HETATM 58 C40 UNL 1 -12.095 -2.936 -2.951 1.00 0.00 C HETATM 59 C41 UNL 1 -13.876 -1.175 -3.014 1.00 0.00 C HETATM 60 O19 UNL 1 -14.591 -2.289 -2.623 1.00 0.00 O HETATM 61 C42 UNL 1 -14.107 -0.027 -2.016 1.00 0.00 C HETATM 62 O20 UNL 1 -15.431 0.340 -2.061 1.00 0.00 O HETATM 63 C43 UNL 1 -13.708 -0.502 -0.631 1.00 0.00 C HETATM 64 O21 UNL 1 -13.676 0.595 0.194 1.00 0.00 O HETATM 65 C44 UNL 1 -6.478 -1.008 1.484 1.00 0.00 C HETATM 66 O22 UNL 1 -6.722 -1.320 2.788 1.00 0.00 O HETATM 67 C45 UNL 1 -5.770 0.361 1.462 1.00 0.00 C HETATM 68 N1 UNL 1 -4.596 0.347 2.280 1.00 0.00 N HETATM 69 C46 UNL 1 -4.408 1.287 3.131 1.00 0.00 C HETATM 70 C47 UNL 1 -5.322 2.426 3.355 1.00 0.00 C HETATM 71 O23 UNL 1 -3.241 1.210 3.896 1.00 0.00 O HETATM 72 C48 UNL 1 -2.327 1.922 -0.348 1.00 0.00 C HETATM 73 O24 UNL 1 -1.928 0.974 0.605 1.00 0.00 O HETATM 74 C49 UNL 1 2.204 2.375 -1.360 1.00 0.00 C HETATM 75 O25 UNL 1 1.980 2.950 -2.589 1.00 0.00 O HETATM 76 C50 UNL 1 3.397 1.443 -1.337 1.00 0.00 C HETATM 77 O26 UNL 1 4.414 2.090 -2.044 1.00 0.00 O HETATM 78 N2 UNL 1 6.699 1.491 -0.065 1.00 0.00 N HETATM 79 C51 UNL 1 7.441 2.385 0.467 1.00 0.00 C HETATM 80 C52 UNL 1 7.462 3.760 -0.069 1.00 0.00 C HETATM 81 O27 UNL 1 8.229 2.064 1.550 1.00 0.00 O HETATM 82 H1 UNL 1 18.246 1.411 3.019 1.00 0.00 H HETATM 83 H2 UNL 1 17.205 0.602 4.218 1.00 0.00 H HETATM 84 H3 UNL 1 18.720 -0.256 3.676 1.00 0.00 H HETATM 85 H4 UNL 1 17.833 -0.572 1.499 1.00 0.00 H HETATM 86 H5 UNL 1 16.532 -1.112 2.656 1.00 0.00 H HETATM 87 H6 UNL 1 15.467 1.111 2.584 1.00 0.00 H HETATM 88 H7 UNL 1 16.604 1.653 1.291 1.00 0.00 H HETATM 89 H8 UNL 1 14.720 -0.716 1.157 1.00 0.00 H HETATM 90 H9 UNL 1 14.440 0.943 0.505 1.00 0.00 H HETATM 91 H10 UNL 1 16.729 0.574 -0.781 1.00 0.00 H HETATM 92 H11 UNL 1 16.732 -1.062 -0.035 1.00 0.00 H HETATM 93 H12 UNL 1 16.255 -1.319 -2.254 1.00 0.00 H HETATM 94 H13 UNL 1 14.883 -1.823 -1.252 1.00 0.00 H HETATM 95 H14 UNL 1 14.226 -0.823 -3.390 1.00 0.00 H HETATM 96 H15 UNL 1 15.071 0.687 -3.101 1.00 0.00 H HETATM 97 H16 UNL 1 13.329 1.236 -1.270 1.00 0.00 H HETATM 98 H17 UNL 1 12.582 0.827 -2.818 1.00 0.00 H HETATM 99 H18 UNL 1 12.205 -1.383 -2.212 1.00 0.00 H HETATM 100 H19 UNL 1 13.004 -1.192 -0.569 1.00 0.00 H HETATM 101 H20 UNL 1 10.607 0.386 -1.567 1.00 0.00 H HETATM 102 H21 UNL 1 11.411 0.577 0.017 1.00 0.00 H HETATM 103 H22 UNL 1 9.424 -0.799 0.321 1.00 0.00 H HETATM 104 H23 UNL 1 10.897 -1.774 0.665 1.00 0.00 H HETATM 105 H24 UNL 1 10.906 -2.752 -1.506 1.00 0.00 H HETATM 106 H25 UNL 1 9.519 -1.807 -2.136 1.00 0.00 H HETATM 107 H26 UNL 1 9.491 -3.894 0.123 1.00 0.00 H HETATM 108 H27 UNL 1 9.008 -4.173 -1.554 1.00 0.00 H HETATM 109 H28 UNL 1 7.133 -4.128 -0.020 1.00 0.00 H HETATM 110 H29 UNL 1 5.698 -2.500 -0.031 1.00 0.00 H HETATM 111 H30 UNL 1 7.824 -0.526 -1.300 1.00 0.00 H HETATM 112 H31 UNL 1 6.262 -0.488 -2.685 1.00 0.00 H HETATM 113 H32 UNL 1 7.404 -0.010 1.143 1.00 0.00 H HETATM 114 H33 UNL 1 5.459 -1.248 1.505 1.00 0.00 H HETATM 115 H34 UNL 1 5.266 0.424 1.994 1.00 0.00 H HETATM 116 H35 UNL 1 4.518 1.915 0.410 1.00 0.00 H HETATM 117 H36 UNL 1 0.696 1.399 1.304 1.00 0.00 H HETATM 118 H37 UNL 1 0.332 -0.746 0.324 1.00 0.00 H HETATM 119 H38 UNL 1 2.051 -0.956 -0.113 1.00 0.00 H HETATM 120 H39 UNL 1 2.139 -0.092 2.356 1.00 0.00 H HETATM 121 H40 UNL 1 0.776 0.732 -1.486 1.00 0.00 H HETATM 122 H41 UNL 1 -1.028 0.999 -1.836 1.00 0.00 H HETATM 123 H42 UNL 1 -2.528 1.396 -3.495 1.00 0.00 H HETATM 124 H43 UNL 1 -2.005 3.343 -4.961 1.00 0.00 H HETATM 125 H44 UNL 1 -3.816 3.099 -4.791 1.00 0.00 H HETATM 126 H45 UNL 1 -2.195 5.202 -4.001 1.00 0.00 H HETATM 127 H46 UNL 1 -4.716 2.191 -2.779 1.00 0.00 H HETATM 128 H47 UNL 1 -4.743 4.282 -2.010 1.00 0.00 H HETATM 129 H48 UNL 1 -3.664 0.574 -1.362 1.00 0.00 H HETATM 130 H49 UNL 1 -5.177 -0.094 -0.548 1.00 0.00 H HETATM 131 H50 UNL 1 -6.577 -0.887 -1.039 1.00 0.00 H HETATM 132 H51 UNL 1 -8.264 0.153 -2.597 1.00 0.00 H HETATM 133 H52 UNL 1 -9.383 0.295 -1.205 1.00 0.00 H HETATM 134 H53 UNL 1 -9.617 -1.959 -1.232 1.00 0.00 H HETATM 135 H54 UNL 1 -8.136 0.234 1.322 1.00 0.00 H HETATM 136 H55 UNL 1 -9.606 -0.476 2.192 1.00 0.00 H HETATM 137 H56 UNL 1 -9.500 -1.003 4.081 1.00 0.00 H HETATM 138 H57 UNL 1 -10.255 -3.902 4.677 1.00 0.00 H HETATM 139 H58 UNL 1 -8.705 -3.096 5.042 1.00 0.00 H HETATM 140 H59 UNL 1 -10.358 -3.229 6.781 1.00 0.00 H HETATM 141 H60 UNL 1 -11.798 -0.927 4.498 1.00 0.00 H HETATM 142 H61 UNL 1 -12.039 -3.626 3.589 1.00 0.00 H HETATM 143 H62 UNL 1 -12.230 -0.112 2.475 1.00 0.00 H HETATM 144 H63 UNL 1 -13.985 -1.263 2.547 1.00 0.00 H HETATM 145 H64 UNL 1 -11.449 -2.493 0.845 1.00 0.00 H HETATM 146 H65 UNL 1 -12.369 -2.144 -0.589 1.00 0.00 H HETATM 147 H66 UNL 1 -11.938 -1.070 -3.974 1.00 0.00 H HETATM 148 H67 UNL 1 -11.614 -3.295 -2.039 1.00 0.00 H HETATM 149 H68 UNL 1 -13.043 -3.505 -3.140 1.00 0.00 H HETATM 150 H69 UNL 1 -11.418 -3.244 -3.807 1.00 0.00 H HETATM 151 H70 UNL 1 -14.179 -0.773 -4.001 1.00 0.00 H HETATM 152 H71 UNL 1 -15.390 -2.037 -2.073 1.00 0.00 H HETATM 153 H72 UNL 1 -13.436 0.790 -2.346 1.00 0.00 H HETATM 154 H73 UNL 1 -15.826 0.123 -2.954 1.00 0.00 H HETATM 155 H74 UNL 1 -14.382 -1.307 -0.297 1.00 0.00 H HETATM 156 H75 UNL 1 -12.769 0.971 0.317 1.00 0.00 H HETATM 157 H76 UNL 1 -5.876 -1.687 0.897 1.00 0.00 H HETATM 158 H77 UNL 1 -6.107 -2.045 3.068 1.00 0.00 H HETATM 159 H78 UNL 1 -6.527 1.049 1.937 1.00 0.00 H HETATM 160 H79 UNL 1 -6.278 2.127 3.829 1.00 0.00 H HETATM 161 H80 UNL 1 -4.862 3.194 4.003 1.00 0.00 H HETATM 162 H81 UNL 1 -5.582 2.823 2.345 1.00 0.00 H HETATM 163 H82 UNL 1 -2.965 1.884 4.578 1.00 0.00 H HETATM 164 H83 UNL 1 -2.363 2.907 0.179 1.00 0.00 H HETATM 165 H84 UNL 1 -2.435 0.138 0.442 1.00 0.00 H HETATM 166 H85 UNL 1 2.423 3.182 -0.613 1.00 0.00 H HETATM 167 H86 UNL 1 1.818 3.944 -2.525 1.00 0.00 H HETATM 168 H87 UNL 1 3.145 0.483 -1.839 1.00 0.00 H HETATM 169 H88 UNL 1 4.023 2.313 -2.931 1.00 0.00 H HETATM 170 H89 UNL 1 8.421 4.237 0.216 1.00 0.00 H HETATM 171 H90 UNL 1 6.652 4.393 0.384 1.00 0.00 H HETATM 172 H91 UNL 1 7.296 3.807 -1.156 1.00 0.00 H HETATM 173 H92 UNL 1 7.821 1.736 2.423 1.00 0.00 H CONECT 1 2 82 83 84 CONECT 2 3 85 86 CONECT 3 4 87 88 CONECT 4 5 89 90 CONECT 5 6 91 92 CONECT 6 7 93 94 CONECT 7 8 95 96 CONECT 8 9 97 98 CONECT 9 10 99 100 CONECT 10 11 101 102 CONECT 11 12 103 104 CONECT 12 13 105 106 CONECT 13 14 107 108 CONECT 14 15 15 109 CONECT 15 16 110 CONECT 16 17 18 111 CONECT 17 112 CONECT 18 19 78 113 CONECT 19 20 114 115 CONECT 20 21 CONECT 21 22 76 116 CONECT 22 23 CONECT 23 24 26 117 CONECT 24 25 118 119 CONECT 25 120 CONECT 26 27 74 121 CONECT 27 28 CONECT 28 29 72 122 CONECT 29 30 CONECT 30 31 33 123 CONECT 31 32 124 125 CONECT 32 126 CONECT 33 34 35 127 CONECT 34 128 CONECT 35 36 72 129 CONECT 36 37 CONECT 37 38 67 130 CONECT 38 39 CONECT 39 40 42 131 CONECT 40 41 132 133 CONECT 41 134 CONECT 42 43 65 135 CONECT 43 44 CONECT 44 45 53 136 CONECT 45 46 CONECT 46 47 49 137 CONECT 47 48 138 139 CONECT 48 140 CONECT 49 50 51 141 CONECT 50 142 CONECT 51 52 53 143 CONECT 52 144 CONECT 53 54 145 CONECT 54 55 CONECT 55 56 63 146 CONECT 56 57 CONECT 57 58 59 147 CONECT 58 148 149 150 CONECT 59 60 61 151 CONECT 60 152 CONECT 61 62 63 153 CONECT 62 154 CONECT 63 64 155 CONECT 64 156 CONECT 65 66 67 157 CONECT 66 158 CONECT 67 68 159 CONECT 68 69 69 CONECT 69 70 71 CONECT 70 160 161 162 CONECT 71 163 CONECT 72 73 164 CONECT 73 165 CONECT 74 75 76 166 CONECT 75 167 CONECT 76 77 168 CONECT 77 169 CONECT 78 79 79 CONECT 79 80 81 CONECT 80 170 171 172 CONECT 81 173 END SMILES for HMDB0062482 (IV2Fuc-nLc4Cer)[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O INCHI for HMDB0062482 (IV2Fuc-nLc4Cer)InChI=1S/C52H92N2O27/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(61)27(53-25(3)59)23-72-49-42(70)40(68)45(32(22-58)77-49)78-51-43(71)46(36(64)30(20-56)74-51)80-48-33(54-26(4)60)37(65)44(31(21-57)76-48)79-52-47(39(67)35(63)29(19-55)75-52)81-50-41(69)38(66)34(62)24(2)73-50/h17-18,24,27-52,55-58,61-71H,5-16,19-23H2,1-4H3,(H,53,59)(H,54,60)/t24-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-/m0/s1 3D Structure for HMDB0062482 (IV2Fuc-nLc4Cer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H92N2O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1177.295 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1176.58874571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H92N2O27/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(61)27(53-25(3)59)23-72-49-42(70)40(68)45(32(22-58)77-49)78-51-43(71)46(36(64)30(20-56)74-51)80-48-33(54-26(4)60)37(65)44(31(21-57)76-48)79-52-47(39(67)35(63)29(19-55)75-52)81-50-41(69)38(66)34(62)24(2)73-50/h17-18,24,27-52,55-58,61-71H,5-16,19-23H2,1-4H3,(H,53,59)(H,54,60)/t24-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NEEVJWBFLIJSEA-MBFXWAGNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
