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Showing metabocard for VI2Fuc-nLc6 (HMDB0062449)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-23 01:31:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | VI2Fuc-nLc6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,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}-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,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}-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 HMDB0062449 (VI2Fuc-nLc6)
Mrv1652303231702312D
145151 0 0 1 0 999 V2000
14.2894 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5749 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -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 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 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 1 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
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 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
7.1447 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 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
7.1447 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 H 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
7.1447 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 1 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
7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 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
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 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 1 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 1 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 1 0 0 0
42 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 1 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
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63 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 1 0 0 0
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65 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 6 0 0 0
71 70 1 1 0 0 0
71 72 1 6 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
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74 76 1 1 0 0 0
76 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 1 0 0 0
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81 82 1 1 0 0 0
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103104 1 6 0 0 0
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109110 1 1 0 0 0
109111 1 1 0 0 0
78112 1 0 0 0 0
112113 1 6 0 0 0
112114 1 1 0 0 0
112115 1 0 0 0 0
71115 1 0 0 0 0
115116 1 1 0 0 0
115117 1 1 0 0 0
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118119 1 4 0 0 0
118120 1 0 0 0 0
68121 1 0 0 0 0
58121 1 0 0 0 0
121122 1 6 0 0 0
121123 1 6 0 0 0
55124 1 0 0 0 0
124125 1 6 0 0 0
124126 1 1 0 0 0
124127 1 0 0 0 0
48127 1 0 0 0 0
127128 1 1 0 0 0
127129 1 1 0 0 0
129130 2 0 0 0 0
130131 1 4 0 0 0
130132 1 0 0 0 0
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35133 1 0 0 0 0
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133135 1 1 0 0 0
32136 1 0 0 0 0
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25139 1 0 0 0 0
139140 1 6 0 0 0
139141 1 6 0 0 0
21142 1 6 0 0 0
142143 2 0 0 0 0
143144 1 4 0 0 0
143145 1 0 0 0 0
M END
3D MOL for HMDB0062449 (VI2Fuc-nLc6)HMDB0062449
RDKit 3D
VI2Fuc-nLc6
221227 0 0 0 0 0 0 0 0999 V2000
6.8106 -0.5676 -4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9267 0.3987 -3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5164 1.7457 -4.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 2.8005 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3000 4.1439 -4.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 4.9802 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 4.5293 -4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 4.1704 -5.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 3.7592 -5.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 3.3446 -7.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 2.1524 -7.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 0.9448 -6.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 0.5045 -6.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -0.6740 -5.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -1.8222 -6.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -3.0131 -5.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6452 -2.5273 -4.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -3.9608 -6.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7006 -5.3147 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -5.5598 -4.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -5.2848 -2.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8740 -6.3957 -2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -6.2585 -0.8922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1441 -7.5205 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -7.3658 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -6.1617 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3316 -5.8292 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -6.7312 1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5299 -6.2503 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -7.3236 1.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7096 -7.2481 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3111 -6.0664 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -7.3250 3.0753 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0062449 (VI2Fuc-nLc6)
Mrv1652303231702312D
145151 0 0 1 0 999 V2000
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4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 1 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
7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 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
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 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 1 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 1 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 1 0 0 0
42 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 1 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
71 70 1 1 0 0 0
71 72 1 6 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 1 0 0 0
76 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 6 0 0 0
81 80 1 6 0 0 0
81 82 1 1 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 1 0 0 0
84 86 1 6 0 0 0
86 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 1 0 0 0
88 90 1 6 0 0 0
88 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 6 0 0 0
91 94 1 0 0 0 0
81 94 1 0 0 0 0
94 95 1 6 0 0 0
94 96 1 6 0 0 0
97 96 1 6 0 0 0
97 98 1 1 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 6 0 0 0
100102 1 1 0 0 0
100103 1 0 0 0 0
103104 1 6 0 0 0
103105 1 1 0 0 0
103106 1 0 0 0 0
106107 1 6 0 0 0
106108 1 1 0 0 0
106109 1 0 0 0 0
97109 1 0 0 0 0
109110 1 1 0 0 0
109111 1 1 0 0 0
78112 1 0 0 0 0
112113 1 6 0 0 0
112114 1 1 0 0 0
112115 1 0 0 0 0
71115 1 0 0 0 0
115116 1 1 0 0 0
115117 1 1 0 0 0
117118 2 0 0 0 0
118119 1 4 0 0 0
118120 1 0 0 0 0
68121 1 0 0 0 0
58121 1 0 0 0 0
121122 1 6 0 0 0
121123 1 6 0 0 0
55124 1 0 0 0 0
124125 1 6 0 0 0
124126 1 1 0 0 0
124127 1 0 0 0 0
48127 1 0 0 0 0
127128 1 1 0 0 0
127129 1 1 0 0 0
129130 2 0 0 0 0
130131 1 4 0 0 0
130132 1 0 0 0 0
45133 1 0 0 0 0
35133 1 0 0 0 0
133134 1 1 0 0 0
133135 1 1 0 0 0
32136 1 0 0 0 0
136137 1 1 0 0 0
136138 1 6 0 0 0
136139 1 0 0 0 0
25139 1 0 0 0 0
139140 1 6 0 0 0
139141 1 6 0 0 0
21142 1 6 0 0 0
142143 2 0 0 0 0
143144 1 4 0 0 0
143145 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062449
> <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@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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/C66H115N3O37/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(79)31(67-28(3)76)26-93-62-51(90)49(88)56(38(25-75)100-62)102-65-53(92)58(44(83)35(22-72)96-65)105-60-39(68-29(4)77)45(84)54(36(23-73)98-60)101-64-52(91)57(43(82)34(21-71)95-64)104-61-40(69-30(5)78)46(85)55(37(24-74)99-61)103-66-59(48(87)42(81)33(20-70)97-66)106-63-50(89)47(86)41(80)27(2)94-63/h18-19,27,31-66,70-75,79-92H,6-17,20-26H2,1-5H3,(H,67,76)(H,68,77)(H,69,78)/t27-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-,58-,59+,60-,61-,62+,63-,64-,65-,66-/m0/s1
> <INCHI_KEY>
BDMQXHLLYKIDGP-ZNZXXGCZSA-N
> <FORMULA>
C66H115N3O37
> <MOLECULAR_WEIGHT>
1542.63
> <EXACT_MASS>
1541.720941655
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
221
> <JCHEM_AVERAGE_POLARIZABILITY>
160.39088785521403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <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,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}-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>
0.24
> <JCHEM_LOGP>
-5.080770907666668
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.563234018046168
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.058383546716492
> <JCHEM_PKA_STRONGEST_BASIC>
2.5078278214295673
> <JCHEM_POLAR_SURFACE_AREA>
631.5900000000003
> <JCHEM_REFRACTIVITY>
350.45289999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.11e+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,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}-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 HMDB0062449 (VI2Fuc-nLc6)HMDB0062449
RDKit 3D
VI2Fuc-nLc6
221227 0 0 0 0 0 0 0 0999 V2000
6.8106 -0.5676 -4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9267 0.3987 -3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5164 1.7457 -4.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 2.8005 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3000 4.1439 -4.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 4.9802 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 4.5293 -4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 4.1704 -5.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 3.7592 -5.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 3.3446 -7.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 2.1524 -7.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 0.9448 -6.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 0.5045 -6.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -0.6740 -5.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -1.8222 -6.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -3.0131 -5.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6452 -2.5273 -4.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -3.9608 -6.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7006 -5.3147 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -5.5598 -4.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -5.2848 -2.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8740 -6.3957 -2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -6.2585 -0.8922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1441 -7.5205 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -7.3658 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -6.1617 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3316 -5.8292 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -6.7312 1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5299 -6.2503 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -7.3236 1.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7096 -7.2481 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3111 -6.0664 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -7.3250 3.0753 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3568 -6.8782 3.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0686 -6.3657 3.4230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4658 -5.1424 2.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 -4.1002 3.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7069 -3.7128 4.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -2.3304 4.3801 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1798 -2.1088 4.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -2.8860 6.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 -1.6329 2.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5418 -0.3119 3.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 0.5775 3.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6613 1.4233 1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 2.2550 2.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9537 3.0294 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 2.1439 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4610 3.2928 3.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3506 4.5457 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 2.8758 3.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3078 2.7623 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 2.9859 2.5562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9152 4.5080 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 4.7314 2.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3820 6.2315 2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 6.5723 2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 3.9344 1.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0371 2.9750 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 2.9939 2.3874 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5529 1.8364 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 1.6447 1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 0.5727 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 0.3037 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 1.0537 2.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3266 -0.3236 2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 1.6214 3.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2522 0.6517 4.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 2.9445 3.5855 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1951 4.0002 3.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 4.7780 4.7908 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8487 6.1139 4.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 6.8831 4.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6281 8.2841 4.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6847 7.0057 5.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1749 8.0534 6.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 5.6881 6.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6362 5.7237 7.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 4.5723 5.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4381 4.3892 4.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0062449 (VI2Fuc-nLc6)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 26.674 -18.480 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 26.674 -16.940 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.007 -16.170 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 29.341 -16.940 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.675 -16.170 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 32.008 -16.940 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 33.342 -16.170 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 34.676 -16.940 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 36.009 -16.170 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 37.343 -16.940 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 38.677 -16.170 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 40.010 -16.940 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 41.344 -16.170 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 42.678 -16.940 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 44.011 -16.170 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.340 -16.170 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 24.006 -15.400 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 25.340 -14.630 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 26.674 -15.400 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 26.674 -13.860 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 25.340 -13.090 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 24.006 -12.320 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 22.673 -11.550 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 21.339 -10.780 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 21.339 -13.860 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 18.672 -15.400 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 18.672 -16.940 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 17.338 -13.090 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 17.338 -14.630 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 16.004 -15.400 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 16.004 -12.320 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 13.337 -10.780 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 12.003 -13.090 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 13.337 -15.400 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 10.669 -15.400 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 8.002 -10.780 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 6.668 -13.090 0.000 0.00 0.00 H+0 HETATM 57 O UNK 0 6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 5.335 -10.780 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 5.335 -13.860 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 2.667 -15.400 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 2.667 -16.940 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 1.334 -13.090 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 2.667 -10.780 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 -0.000 -10.780 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 76 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 -0.000 -6.160 0.000 0.00 0.00 H+0 HETATM 80 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 83 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 -4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 86 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 89 H UNK 0 -2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 90 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 92 H UNK 0 -0.000 -1.540 0.000 0.00 0.00 H+0 HETATM 93 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 95 H UNK 0 -1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 96 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 98 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 99 O UNK 0 -0.000 -0.000 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 101 H UNK 0 -0.000 3.080 0.000 0.00 0.00 H+0 HETATM 102 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 104 H UNK 0 2.667 3.080 0.000 0.00 0.00 H+0 HETATM 105 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 107 H UNK 0 4.001 0.770 0.000 0.00 0.00 H+0 HETATM 108 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 110 H UNK 0 1.334 0.770 0.000 0.00 0.00 H+0 HETATM 111 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 113 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 114 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 116 H UNK 0 1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 117 N UNK 0 -1.334 -10.010 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 122 H UNK 0 4.001 -13.090 0.000 0.00 0.00 H+0 HETATM 123 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 125 H UNK 0 8.002 -15.400 0.000 0.00 0.00 H+0 HETATM 126 O UNK 0 6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 128 H UNK 0 9.336 -13.090 0.000 0.00 0.00 H+0 HETATM 129 N UNK 0 9.336 -16.170 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 10.669 -18.480 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 134 H UNK 0 14.670 -13.090 0.000 0.00 0.00 H+0 HETATM 135 O UNK 0 14.670 -16.170 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 137 H UNK 0 18.672 -10.780 0.000 0.00 0.00 H+0 HETATM 138 O UNK 0 17.338 -11.550 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 140 H UNK 0 20.005 -13.090 0.000 0.00 0.00 H+0 HETATM 141 O UNK 0 20.005 -10.010 0.000 0.00 0.00 O+0 HETATM 142 N UNK 0 22.673 -14.630 0.000 0.00 0.00 N+0 HETATM 143 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 24.006 -16.940 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 21.339 -16.940 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 23 142 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 139 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 34 136 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 133 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 47 133 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 127 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 57 124 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 121 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 70 121 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 115 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 78 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 74 79 80 112 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 83 94 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 86 88 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 CONECT 88 84 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 92 93 94 CONECT 92 91 CONECT 93 91 CONECT 94 91 81 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 98 99 109 CONECT 98 97 CONECT 99 97 100 CONECT 100 99 101 102 103 CONECT 101 100 CONECT 102 100 CONECT 103 100 104 105 106 CONECT 104 103 CONECT 105 103 CONECT 106 103 107 108 109 CONECT 107 106 CONECT 108 106 CONECT 109 106 97 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 78 113 114 115 CONECT 113 112 CONECT 114 112 CONECT 115 112 71 116 117 CONECT 116 115 CONECT 117 115 118 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 68 58 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 55 125 126 127 CONECT 125 124 CONECT 126 124 CONECT 127 124 48 128 129 CONECT 128 127 CONECT 129 127 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 45 35 134 135 CONECT 134 133 CONECT 135 133 CONECT 136 32 137 138 139 CONECT 137 136 CONECT 138 136 CONECT 139 136 25 140 141 CONECT 140 139 CONECT 141 139 CONECT 142 21 143 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 MASTER 0 0 0 0 0 0 0 0 145 0 302 0 END 3D PDB for HMDB0062449 (VI2Fuc-nLc6)COMPND HMDB0062449 HETATM 1 C1 UNL 1 6.811 -0.568 -4.300 1.00 0.00 C HETATM 2 C2 UNL 1 7.927 0.399 -3.882 1.00 0.00 C HETATM 3 C3 UNL 1 7.516 1.746 -4.526 1.00 0.00 C HETATM 4 C4 UNL 1 8.512 2.800 -4.210 1.00 0.00 C HETATM 5 C5 UNL 1 8.300 4.144 -4.759 1.00 0.00 C HETATM 6 C6 UNL 1 7.170 4.980 -4.370 1.00 0.00 C HETATM 7 C7 UNL 1 5.786 4.529 -4.587 1.00 0.00 C HETATM 8 C8 UNL 1 5.408 4.170 -5.989 1.00 0.00 C HETATM 9 C9 UNL 1 3.935 3.759 -5.958 1.00 0.00 C HETATM 10 C10 UNL 1 3.457 3.345 -7.328 1.00 0.00 C HETATM 11 C11 UNL 1 4.221 2.152 -7.842 1.00 0.00 C HETATM 12 C12 UNL 1 4.072 0.945 -6.940 1.00 0.00 C HETATM 13 C13 UNL 1 2.646 0.505 -6.825 1.00 0.00 C HETATM 14 C14 UNL 1 2.486 -0.674 -5.936 1.00 0.00 C HETATM 15 C15 UNL 1 1.992 -1.822 -6.355 1.00 0.00 C HETATM 16 C16 UNL 1 1.833 -3.013 -5.441 1.00 0.00 C HETATM 17 O1 UNL 1 1.645 -2.527 -4.184 1.00 0.00 O HETATM 18 C17 UNL 1 0.845 -3.961 -6.003 1.00 0.00 C HETATM 19 C18 UNL 1 0.701 -5.315 -5.406 1.00 0.00 C HETATM 20 O2 UNL 1 0.233 -5.560 -4.224 1.00 0.00 O HETATM 21 C19 UNL 1 0.700 -5.285 -2.991 1.00 0.00 C HETATM 22 O3 UNL 1 0.874 -6.396 -2.215 1.00 0.00 O HETATM 23 C20 UNL 1 0.605 -6.258 -0.892 1.00 0.00 C HETATM 24 C21 UNL 1 1.144 -7.521 -0.172 1.00 0.00 C HETATM 25 O4 UNL 1 0.897 -7.366 1.166 1.00 0.00 O HETATM 26 C22 UNL 1 -0.891 -6.162 -0.722 1.00 0.00 C HETATM 27 O5 UNL 1 -1.332 -5.829 0.529 1.00 0.00 O HETATM 28 C23 UNL 1 -2.179 -6.731 1.135 1.00 0.00 C HETATM 29 O6 UNL 1 -3.530 -6.250 1.052 1.00 0.00 O HETATM 30 C24 UNL 1 -4.308 -7.324 1.551 1.00 0.00 C HETATM 31 C25 UNL 1 -5.710 -7.248 1.045 1.00 0.00 C HETATM 32 O7 UNL 1 -6.311 -6.066 1.420 1.00 0.00 O HETATM 33 C26 UNL 1 -4.217 -7.325 3.075 1.00 0.00 C HETATM 34 O8 UNL 1 -5.357 -6.878 3.694 1.00 0.00 O HETATM 35 C27 UNL 1 -3.069 -6.366 3.423 1.00 0.00 C HETATM 36 O9 UNL 1 -3.466 -5.142 2.953 1.00 0.00 O HETATM 37 C28 UNL 1 -3.393 -4.100 3.846 1.00 0.00 C HETATM 38 O10 UNL 1 -4.707 -3.713 4.160 1.00 0.00 O HETATM 39 C29 UNL 1 -4.792 -2.330 4.380 1.00 0.00 C HETATM 40 C30 UNL 1 -6.180 -2.109 4.934 1.00 0.00 C HETATM 41 O11 UNL 1 -6.256 -2.886 6.117 1.00 0.00 O HETATM 42 C31 UNL 1 -4.754 -1.633 2.986 1.00 0.00 C HETATM 43 O12 UNL 1 -4.542 -0.312 3.132 1.00 0.00 O HETATM 44 C32 UNL 1 -5.579 0.577 3.109 1.00 0.00 C HETATM 45 O13 UNL 1 -5.661 1.423 1.993 1.00 0.00 O HETATM 46 C33 UNL 1 -6.778 2.255 2.148 1.00 0.00 C HETATM 47 C34 UNL 1 -6.954 3.029 0.849 1.00 0.00 C HETATM 48 O14 UNL 1 -7.156 2.144 -0.210 1.00 0.00 O HETATM 49 C35 UNL 1 -6.461 3.293 3.246 1.00 0.00 C HETATM 50 O15 UNL 1 -6.351 4.546 2.722 1.00 0.00 O HETATM 51 C36 UNL 1 -5.075 2.876 3.818 1.00 0.00 C HETATM 52 O16 UNL 1 -4.308 2.762 2.746 1.00 0.00 O HETATM 53 C37 UNL 1 -3.026 2.986 2.556 1.00 0.00 C HETATM 54 O17 UNL 1 -2.915 4.508 2.375 1.00 0.00 O HETATM 55 C38 UNL 1 -1.559 4.731 2.713 1.00 0.00 C HETATM 56 C39 UNL 1 -1.382 6.232 2.639 1.00 0.00 C HETATM 57 O18 UNL 1 -0.056 6.572 2.963 1.00 0.00 O HETATM 58 C40 UNL 1 -0.627 3.934 1.917 1.00 0.00 C HETATM 59 O19 UNL 1 0.037 2.975 2.677 1.00 0.00 O HETATM 60 C41 UNL 1 1.430 2.994 2.387 1.00 0.00 C HETATM 61 O20 UNL 1 1.553 1.836 1.579 1.00 0.00 O HETATM 62 C42 UNL 1 2.860 1.645 1.257 1.00 0.00 C HETATM 63 C43 UNL 1 2.866 0.573 0.154 1.00 0.00 C HETATM 64 O21 UNL 1 4.169 0.304 -0.253 1.00 0.00 O HETATM 65 C44 UNL 1 3.537 1.054 2.475 1.00 0.00 C HETATM 66 O22 UNL 1 3.327 -0.324 2.424 1.00 0.00 O HETATM 67 C45 UNL 1 3.025 1.621 3.759 1.00 0.00 C HETATM 68 O23 UNL 1 2.252 0.652 4.396 1.00 0.00 O HETATM 69 C46 UNL 1 2.291 2.945 3.586 1.00 0.00 C HETATM 70 O24 UNL 1 3.195 4.000 3.686 1.00 0.00 O HETATM 71 C47 UNL 1 3.089 4.778 4.791 1.00 0.00 C HETATM 72 O25 UNL 1 2.849 6.114 4.561 1.00 0.00 O HETATM 73 C48 UNL 1 4.005 6.883 4.512 1.00 0.00 C HETATM 74 C49 UNL 1 3.628 8.284 4.083 1.00 0.00 C HETATM 75 C50 UNL 1 4.685 7.006 5.859 1.00 0.00 C HETATM 76 O26 UNL 1 4.175 8.053 6.609 1.00 0.00 O HETATM 77 C51 UNL 1 4.592 5.688 6.591 1.00 0.00 C HETATM 78 O27 UNL 1 3.636 5.724 7.575 1.00 0.00 O HETATM 79 C52 UNL 1 4.374 4.572 5.601 1.00 0.00 C HETATM 80 O28 UNL 1 5.438 4.389 4.751 1.00 0.00 O HETATM 81 C53 UNL 1 -1.335 3.223 0.743 1.00 0.00 C HETATM 82 O29 UNL 1 -1.555 4.224 -0.203 1.00 0.00 O HETATM 83 C54 UNL 1 -2.617 2.607 1.178 1.00 0.00 C HETATM 84 N1 UNL 1 -2.771 1.224 0.789 1.00 0.00 N HETATM 85 C55 UNL 1 -2.906 0.916 -0.481 1.00 0.00 C HETATM 86 C56 UNL 1 -3.067 -0.436 -0.995 1.00 0.00 C HETATM 87 O30 UNL 1 -2.892 1.976 -1.384 1.00 0.00 O HETATM 88 C57 UNL 1 -5.481 1.445 4.370 1.00 0.00 C HETATM 89 O31 UNL 1 -6.679 1.613 5.016 1.00 0.00 O HETATM 90 C58 UNL 1 -3.635 -2.251 2.224 1.00 0.00 C HETATM 91 O32 UNL 1 -4.086 -3.206 1.323 1.00 0.00 O HETATM 92 C59 UNL 1 -2.658 -2.946 3.175 1.00 0.00 C HETATM 93 N2 UNL 1 -1.896 -2.197 4.005 1.00 0.00 N HETATM 94 C60 UNL 1 -1.344 -1.239 4.476 1.00 0.00 C HETATM 95 C61 UNL 1 -1.414 0.152 3.939 1.00 0.00 C HETATM 96 O33 UNL 1 -0.540 -1.359 5.641 1.00 0.00 O HETATM 97 C62 UNL 1 -1.904 -6.928 2.578 1.00 0.00 C HETATM 98 O34 UNL 1 -1.762 -8.296 2.870 1.00 0.00 O HETATM 99 C63 UNL 1 -1.349 -5.047 -1.650 1.00 0.00 C HETATM 100 O35 UNL 1 -2.211 -5.507 -2.652 1.00 0.00 O HETATM 101 C64 UNL 1 -0.219 -4.291 -2.279 1.00 0.00 C HETATM 102 O36 UNL 1 0.497 -3.578 -1.361 1.00 0.00 O HETATM 103 N3 UNL 1 1.356 -4.201 -7.417 1.00 0.00 N HETATM 104 C65 UNL 1 0.499 -4.130 -8.384 1.00 0.00 C HETATM 105 C66 UNL 1 0.958 -4.356 -9.766 1.00 0.00 C HETATM 106 O37 UNL 1 -0.817 -3.846 -8.070 1.00 0.00 O HETATM 107 H1 UNL 1 7.236 -1.586 -4.280 1.00 0.00 H HETATM 108 H2 UNL 1 5.976 -0.447 -3.591 1.00 0.00 H HETATM 109 H3 UNL 1 6.460 -0.266 -5.327 1.00 0.00 H HETATM 110 H4 UNL 1 8.867 0.046 -4.357 1.00 0.00 H HETATM 111 H5 UNL 1 7.979 0.483 -2.795 1.00 0.00 H HETATM 112 H6 UNL 1 6.500 1.904 -4.189 1.00 0.00 H HETATM 113 H7 UNL 1 7.517 1.503 -5.634 1.00 0.00 H HETATM 114 H8 UNL 1 8.606 2.850 -3.067 1.00 0.00 H HETATM 115 H9 UNL 1 9.548 2.406 -4.481 1.00 0.00 H HETATM 116 H10 UNL 1 9.261 4.738 -4.512 1.00 0.00 H HETATM 117 H11 UNL 1 8.377 4.107 -5.907 1.00 0.00 H HETATM 118 H12 UNL 1 7.259 5.150 -3.233 1.00 0.00 H HETATM 119 H13 UNL 1 7.313 6.013 -4.822 1.00 0.00 H HETATM 120 H14 UNL 1 5.143 5.474 -4.376 1.00 0.00 H HETATM 121 H15 UNL 1 5.466 3.773 -3.878 1.00 0.00 H HETATM 122 H16 UNL 1 5.461 5.085 -6.626 1.00 0.00 H HETATM 123 H17 UNL 1 6.015 3.356 -6.372 1.00 0.00 H HETATM 124 H18 UNL 1 3.752 2.999 -5.176 1.00 0.00 H HETATM 125 H19 UNL 1 3.361 4.659 -5.670 1.00 0.00 H HETATM 126 H20 UNL 1 2.397 3.128 -7.286 1.00 0.00 H HETATM 127 H21 UNL 1 3.703 4.185 -8.017 1.00 0.00 H HETATM 128 H22 UNL 1 5.286 2.407 -7.991 1.00 0.00 H HETATM 129 H23 UNL 1 3.807 1.893 -8.837 1.00 0.00 H HETATM 130 H24 UNL 1 4.670 0.133 -7.366 1.00 0.00 H HETATM 131 H25 UNL 1 4.443 1.162 -5.912 1.00 0.00 H HETATM 132 H26 UNL 1 2.233 0.240 -7.847 1.00 0.00 H HETATM 133 H27 UNL 1 1.975 1.335 -6.461 1.00 0.00 H HETATM 134 H28 UNL 1 2.791 -0.583 -4.906 1.00 0.00 H HETATM 135 H29 UNL 1 1.688 -1.931 -7.387 1.00 0.00 H HETATM 136 H30 UNL 1 2.878 -3.474 -5.452 1.00 0.00 H HETATM 137 H31 UNL 1 2.459 -2.568 -3.613 1.00 0.00 H HETATM 138 H32 UNL 1 -0.130 -3.452 -6.133 1.00 0.00 H HETATM 139 H33 UNL 1 0.076 -5.930 -6.175 1.00 0.00 H HETATM 140 H34 UNL 1 1.747 -5.807 -5.531 1.00 0.00 H HETATM 141 H35 UNL 1 1.711 -4.786 -3.034 1.00 0.00 H HETATM 142 H36 UNL 1 1.094 -5.420 -0.423 1.00 0.00 H HETATM 143 H37 UNL 1 0.777 -8.438 -0.613 1.00 0.00 H HETATM 144 H38 UNL 1 2.252 -7.459 -0.326 1.00 0.00 H HETATM 145 H39 UNL 1 1.158 -6.489 1.520 1.00 0.00 H HETATM 146 H40 UNL 1 -1.358 -7.121 -1.089 1.00 0.00 H HETATM 147 H41 UNL 1 -2.237 -7.686 0.589 1.00 0.00 H HETATM 148 H42 UNL 1 -3.839 -8.248 1.191 1.00 0.00 H HETATM 149 H43 UNL 1 -6.348 -8.070 1.484 1.00 0.00 H HETATM 150 H44 UNL 1 -5.676 -7.337 -0.056 1.00 0.00 H HETATM 151 H45 UNL 1 -7.247 -6.160 1.668 1.00 0.00 H HETATM 152 H46 UNL 1 -3.921 -8.322 3.449 1.00 0.00 H HETATM 153 H47 UNL 1 -5.140 -6.523 4.599 1.00 0.00 H HETATM 154 H48 UNL 1 -2.789 -6.437 4.448 1.00 0.00 H HETATM 155 H49 UNL 1 -2.932 -4.353 4.823 1.00 0.00 H HETATM 156 H50 UNL 1 -4.060 -1.930 5.069 1.00 0.00 H HETATM 157 H51 UNL 1 -6.386 -1.082 5.217 1.00 0.00 H HETATM 158 H52 UNL 1 -6.971 -2.513 4.283 1.00 0.00 H HETATM 159 H53 UNL 1 -5.910 -2.407 6.894 1.00 0.00 H HETATM 160 H54 UNL 1 -5.752 -1.914 2.597 1.00 0.00 H HETATM 161 H55 UNL 1 -6.536 0.038 3.106 1.00 0.00 H HETATM 162 H56 UNL 1 -7.641 1.638 2.391 1.00 0.00 H HETATM 163 H57 UNL 1 -6.048 3.654 0.717 1.00 0.00 H HETATM 164 H58 UNL 1 -7.865 3.634 0.947 1.00 0.00 H HETATM 165 H59 UNL 1 -6.546 1.347 -0.120 1.00 0.00 H HETATM 166 H60 UNL 1 -7.239 3.195 3.997 1.00 0.00 H HETATM 167 H61 UNL 1 -7.177 4.975 2.436 1.00 0.00 H HETATM 168 H62 UNL 1 -4.790 3.435 4.679 1.00 0.00 H HETATM 169 H63 UNL 1 -2.400 2.907 3.424 1.00 0.00 H HETATM 170 H64 UNL 1 -1.508 4.474 3.811 1.00 0.00 H HETATM 171 H65 UNL 1 -1.690 6.670 1.683 1.00 0.00 H HETATM 172 H66 UNL 1 -1.988 6.684 3.484 1.00 0.00 H HETATM 173 H67 UNL 1 0.174 6.189 3.830 1.00 0.00 H HETATM 174 H68 UNL 1 0.133 4.549 1.407 1.00 0.00 H HETATM 175 H69 UNL 1 1.622 3.823 1.693 1.00 0.00 H HETATM 176 H70 UNL 1 3.368 2.515 0.827 1.00 0.00 H HETATM 177 H71 UNL 1 2.212 0.865 -0.685 1.00 0.00 H HETATM 178 H72 UNL 1 2.441 -0.354 0.583 1.00 0.00 H HETATM 179 H73 UNL 1 4.177 -0.296 -1.053 1.00 0.00 H HETATM 180 H74 UNL 1 4.624 1.217 2.351 1.00 0.00 H HETATM 181 H75 UNL 1 3.999 -0.728 1.826 1.00 0.00 H HETATM 182 H76 UNL 1 3.872 1.827 4.442 1.00 0.00 H HETATM 183 H77 UNL 1 1.799 0.137 3.656 1.00 0.00 H HETATM 184 H78 UNL 1 1.651 3.035 4.484 1.00 0.00 H HETATM 185 H79 UNL 1 2.265 4.389 5.419 1.00 0.00 H HETATM 186 H80 UNL 1 4.688 6.470 3.772 1.00 0.00 H HETATM 187 H81 UNL 1 4.563 8.883 4.093 1.00 0.00 H HETATM 188 H82 UNL 1 3.262 8.332 3.036 1.00 0.00 H HETATM 189 H83 UNL 1 2.944 8.743 4.820 1.00 0.00 H HETATM 190 H84 UNL 1 5.765 7.262 5.639 1.00 0.00 H HETATM 191 H85 UNL 1 4.550 7.985 7.528 1.00 0.00 H HETATM 192 H86 UNL 1 5.579 5.503 7.058 1.00 0.00 H HETATM 193 H87 UNL 1 4.071 5.661 8.463 1.00 0.00 H HETATM 194 H88 UNL 1 4.229 3.630 6.169 1.00 0.00 H HETATM 195 H89 UNL 1 5.658 3.445 4.559 1.00 0.00 H HETATM 196 H90 UNL 1 -0.692 2.463 0.312 1.00 0.00 H HETATM 197 H91 UNL 1 -2.454 4.638 -0.021 1.00 0.00 H HETATM 198 H92 UNL 1 -3.459 3.114 0.527 1.00 0.00 H HETATM 199 H93 UNL 1 -3.868 -1.044 -0.502 1.00 0.00 H HETATM 200 H94 UNL 1 -2.125 -1.022 -0.967 1.00 0.00 H HETATM 201 H95 UNL 1 -3.385 -0.405 -2.080 1.00 0.00 H HETATM 202 H96 UNL 1 -3.701 2.110 -2.009 1.00 0.00 H HETATM 203 H97 UNL 1 -4.629 1.171 5.005 1.00 0.00 H HETATM 204 H98 UNL 1 -7.358 1.027 4.655 1.00 0.00 H HETATM 205 H99 UNL 1 -3.030 -1.503 1.660 1.00 0.00 H HETATM 206 HA0 UNL 1 -5.067 -3.083 1.259 1.00 0.00 H HETATM 207 HA1 UNL 1 -1.958 -3.492 2.439 1.00 0.00 H HETATM 208 HA2 UNL 1 -0.473 0.711 4.143 1.00 0.00 H HETATM 209 HA3 UNL 1 -2.279 0.688 4.320 1.00 0.00 H HETATM 210 HA4 UNL 1 -1.468 0.075 2.839 1.00 0.00 H HETATM 211 HA5 UNL 1 0.345 -0.853 5.669 1.00 0.00 H HETATM 212 HA6 UNL 1 -1.016 -6.359 2.878 1.00 0.00 H HETATM 213 HA7 UNL 1 -0.823 -8.459 3.156 1.00 0.00 H HETATM 214 HA8 UNL 1 -1.901 -4.284 -1.025 1.00 0.00 H HETATM 215 HA9 UNL 1 -2.154 -4.817 -3.371 1.00 0.00 H HETATM 216 HB0 UNL 1 -0.631 -3.599 -3.088 1.00 0.00 H HETATM 217 HB1 UNL 1 1.458 -3.417 -1.615 1.00 0.00 H HETATM 218 HB2 UNL 1 1.830 -5.012 -9.849 1.00 0.00 H HETATM 219 HB3 UNL 1 1.262 -3.380 -10.245 1.00 0.00 H HETATM 220 HB4 UNL 1 0.103 -4.714 -10.417 1.00 0.00 H HETATM 221 HB5 UNL 1 -1.495 -3.744 -8.818 1.00 0.00 H CONECT 1 2 107 108 109 CONECT 2 3 110 111 CONECT 3 4 112 113 CONECT 4 5 114 115 CONECT 5 6 116 117 CONECT 6 7 118 119 CONECT 7 8 120 121 CONECT 8 9 122 123 CONECT 9 10 124 125 CONECT 10 11 126 127 CONECT 11 12 128 129 CONECT 12 13 130 131 CONECT 13 14 132 133 CONECT 14 15 15 134 CONECT 15 16 135 CONECT 16 17 18 136 CONECT 17 137 CONECT 18 19 103 138 CONECT 19 20 139 140 CONECT 20 21 CONECT 21 22 101 141 CONECT 22 23 CONECT 23 24 26 142 CONECT 24 25 143 144 CONECT 25 145 CONECT 26 27 99 146 CONECT 27 28 CONECT 28 29 97 147 CONECT 29 30 CONECT 30 31 33 148 CONECT 31 32 149 150 CONECT 32 151 CONECT 33 34 35 152 CONECT 34 153 CONECT 35 36 97 154 CONECT 36 37 CONECT 37 38 92 155 CONECT 38 39 CONECT 39 40 42 156 CONECT 40 41 157 158 CONECT 41 159 CONECT 42 43 90 160 CONECT 43 44 CONECT 44 45 88 161 CONECT 45 46 CONECT 46 47 49 162 CONECT 47 48 163 164 CONECT 48 165 CONECT 49 50 51 166 CONECT 50 167 CONECT 51 52 88 168 CONECT 52 53 CONECT 53 54 83 169 CONECT 54 55 CONECT 55 56 58 170 CONECT 56 57 171 172 CONECT 57 173 CONECT 58 59 81 174 CONECT 59 60 CONECT 60 61 69 175 CONECT 61 62 CONECT 62 63 65 176 CONECT 63 64 177 178 CONECT 64 179 CONECT 65 66 67 180 CONECT 66 181 CONECT 67 68 69 182 CONECT 68 183 CONECT 69 70 184 CONECT 70 71 CONECT 71 72 79 185 CONECT 72 73 CONECT 73 74 75 186 CONECT 74 187 188 189 CONECT 75 76 77 190 CONECT 76 191 CONECT 77 78 79 192 CONECT 78 193 CONECT 79 80 194 CONECT 80 195 CONECT 81 82 83 196 CONECT 82 197 CONECT 83 84 198 CONECT 84 85 85 CONECT 85 86 87 CONECT 86 199 200 201 CONECT 87 202 CONECT 88 89 203 CONECT 89 204 CONECT 90 91 92 205 CONECT 91 206 CONECT 92 93 207 CONECT 93 94 94 CONECT 94 95 96 CONECT 95 208 209 210 CONECT 96 211 CONECT 97 98 212 CONECT 98 213 CONECT 99 100 101 214 CONECT 100 215 CONECT 101 102 216 CONECT 102 217 CONECT 103 104 104 CONECT 104 105 106 CONECT 105 218 219 220 CONECT 106 221 END SMILES for HMDB0062449 (VI2Fuc-nLc6)[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@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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 HMDB0062449 (VI2Fuc-nLc6)InChI=1S/C66H115N3O37/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(79)31(67-28(3)76)26-93-62-51(90)49(88)56(38(25-75)100-62)102-65-53(92)58(44(83)35(22-72)96-65)105-60-39(68-29(4)77)45(84)54(36(23-73)98-60)101-64-52(91)57(43(82)34(21-71)95-64)104-61-40(69-30(5)78)46(85)55(37(24-74)99-61)103-66-59(48(87)42(81)33(20-70)97-66)106-63-50(89)47(86)41(80)27(2)94-63/h18-19,27,31-66,70-75,79-92H,6-17,20-26H2,1-5H3,(H,67,76)(H,68,77)(H,69,78)/t27-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-,58-,59+,60-,61-,62+,63-,64-,65-,66-/m0/s1 3D Structure for HMDB0062449 (VI2Fuc-nLc6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H115N3O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1542.63 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1541.720941655 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,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}-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,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}-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@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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/C66H115N3O37/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(79)31(67-28(3)76)26-93-62-51(90)49(88)56(38(25-75)100-62)102-65-53(92)58(44(83)35(22-72)96-65)105-60-39(68-29(4)77)45(84)54(36(23-73)98-60)101-64-52(91)57(43(82)34(21-71)95-64)104-61-40(69-30(5)78)46(85)55(37(24-74)99-61)103-66-59(48(87)42(81)33(20-70)97-66)106-63-50(89)47(86)41(80)27(2)94-63/h18-19,27,31-66,70-75,79-92H,6-17,20-26H2,1-5H3,(H,67,76)(H,68,77)(H,69,78)/t27-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-,58-,59+,60-,61-,62+,63-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BDMQXHLLYKIDGP-ZNZXXGCZSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
