Showing metabocard for Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol (HMDB0062768)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-23 06:12:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062768 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. N-[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)
Mrv1652303231707122D
108111 0 0 1 0 999 V2000
-13.5749 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -13.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4289 -13.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8618 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
7 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
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 6 0 0 0
36 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 1 0 0 0
41 40 1 1 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 1 0 0 0
46 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 6 0 0 0
51 50 1 6 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
54 56 1 6 0 0 0
56 57 1 0 0 0 0
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58 59 1 6 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 6 0 0 0
69 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 1 0 0 0
71 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
74 77 1 0 0 0 0
64 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 1 0 0 0
61 80 1 0 0 0 0
51 80 1 0 0 0 0
80 81 1 1 0 0 0
80 82 1 1 0 0 0
48 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
41 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 1 0 0 0
88 89 2 0 0 0 0
89 90 1 4 0 0 0
89 91 1 0 0 0 0
38 92 1 0 0 0 0
92 93 1 1 0 0 0
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31 95 1 0 0 0 0
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97 98 2 0 0 0 0
98 99 1 4 0 0 0
98100 1 0 0 0 0
2101 2 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
M END
3D MOL for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)HMDB0062768
RDKit 3D
Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
176179 0 0 0 0 0 0 0 0999 V2000
20.3795 1.8132 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0731 1.5429 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1381 0.1599 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7331 2.5296 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4223 2.3297 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0508 2.6714 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0296 1.7844 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8484 1.8726 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2913 0.9721 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2741 0.0433 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8639 -0.1853 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7792 -1.2674 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0628 -2.6216 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6012 -0.9524 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5600 -2.0080 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3170 -1.7239 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 -0.5261 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0294 0.8664 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3104 -0.7451 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 0.2730 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1114 0.2857 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 -1.0132 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 -1.4124 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 -0.9086 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 0.1900 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 -0.0694 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 1.1896 1.9523 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7998 1.9962 2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 2.2468 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 0.6251 2.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 1.8579 3.0562 P 0 0 0 0 0 5 0 0 0 0 0 0
0.1016 3.1989 2.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 1.9249 4.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 1.5643 2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 0.3644 1.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8392 -0.5318 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 -1.6344 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8233 -2.5452 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -3.6198 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -1.2892 -0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8875 -0.9413 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -1.8089 -0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3820 -1.1383 -1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5411 -0.4879 -1.5540 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3588 0.8446 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8360 0.6609 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5548 -1.3072 -0.7959 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.7016 -2.5554 0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2920 -3.8961 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 -4.4750 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2576 -3.9564 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -5.8021 1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -0.2735 -0.8277 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6969 -0.9740 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 0.6406 0.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4719 1.9979 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 2.6353 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 3.9978 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 2.0175 -2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4001 1.7822 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7354 2.8614 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0866 1.0592 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9162 0.1722 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1849 -0.1416 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4026 -0.5372 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6901 3.5341 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1423 2.9608 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6084 1.2476 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7506 3.7108 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0020 2.5190 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8240 2.2387 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4716 2.7691 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2297 1.0470 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5287 1.0465 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4707 -1.0101 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3417 0.3108 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6361 -0.5849 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3347 0.7065 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1554 -2.6715 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4483 -2.9593 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9653 -3.3488 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 0.0583 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9773 -3.0072 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2352 -2.1522 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6651 -2.6198 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5843 -1.5112 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8926 0.9122 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3841 1.3044 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2319 1.5776 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9370 -1.7899 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1396 0.1500 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8403 1.2748 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 1.1734 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 0.4413 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 -1.8154 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -0.5733 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 -2.0498 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8003 -2.0716 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -0.7616 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -1.8812 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 0.1547 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 1.1961 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 1.8361 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 2.7676 5.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -0.0970 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -2.2424 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -2.0355 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -2.9817 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -3.9125 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -2.2513 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 -2.6006 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9936 -0.2327 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 1.4087 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3092 1.4172 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 1.1496 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6504 -0.9404 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3647 -0.7657 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2893 -3.0216 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4727 -3.3654 -3.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9578 -2.4963 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7957 -4.7953 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6189 -0.8481 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7959 -0.7370 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1732 -0.5763 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3780 0.3567 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5446 3.4025 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5392 4.7287 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5169 5.4537 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7542 5.9689 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0233 2.8923 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1545 3.7501 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9500 1.9373 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3979 -0.0211 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2986 1.5599 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9034 -0.4527 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3434 1.1351 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1205 1.7110 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6985 -3.0314 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9403 -4.3994 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9569 -1.9642 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5157 -3.7877 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0441 -4.6710 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7807 -3.0039 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7853 -6.5422 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 0.3093 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -1.8077 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 0.7769 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 4.1015 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 4.2299 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 4.7767 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 2.0235 -3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
60 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
56 69 1 0
69 70 1 0
47 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 3
75 76 1 0
75 77 1 0
40 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 2 3
82 83 1 0
82 84 1 0
80 35 1 0
73 42 1 0
69 49 1 0
67 58 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 0
3 89 1 0
3 90 1 0
4 91 1 0
5 92 1 0
5 93 1 0
6 94 1 0
6 95 1 0
8 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
10100 1 0
10101 1 0
11102 1 0
11103 1 0
13104 1 0
13105 1 0
13106 1 0
14107 1 0
15108 1 0
15109 1 0
16110 1 0
16111 1 0
18112 1 0
18113 1 0
18114 1 0
19115 1 0
20116 1 0
20117 1 0
21118 1 0
21119 1 0
22120 1 0
23121 1 0
23122 1 0
23123 1 0
24124 1 0
24125 1 0
25126 1 0
25127 1 0
29128 1 0
33129 1 0
35130 1 6
37131 1 1
38132 1 0
38133 1 0
39134 1 0
40135 1 6
42136 1 6
44137 1 6
45138 1 0
45139 1 0
46140 1 0
47141 1 1
49142 1 1
51143 1 1
52144 1 0
52145 1 0
53146 1 0
54147 1 6
55148 1 0
56149 1 1
58150 1 1
60151 1 6
61152 1 0
61153 1 0
62154 1 0
63155 1 1
64156 1 0
65157 1 6
66158 1 0
67159 1 6
68160 1 0
69161 1 1
70162 1 0
71163 1 6
72164 1 0
73165 1 1
76166 1 0
76167 1 0
76168 1 0
77169 1 0
78170 1 6
79171 1 0
80172 1 6
83173 1 0
83174 1 0
83175 1 0
84176 1 0
M END
3D SDF for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)
Mrv1652303231707122D
108111 0 0 1 0 999 V2000
-13.5749 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -13.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -12.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -13.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -13.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -12.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -13.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8618 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
7 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
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 6 0 0 0
36 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 1 0 0 0
41 40 1 1 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 1 0 0 0
46 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 6 0 0 0
51 50 1 6 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
54 56 1 6 0 0 0
56 57 1 0 0 0 0
54 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 6 0 0 0
69 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 1 0 0 0
71 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
74 77 1 0 0 0 0
64 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 1 0 0 0
61 80 1 0 0 0 0
51 80 1 0 0 0 0
80 81 1 1 0 0 0
80 82 1 1 0 0 0
48 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
41 86 1 0 0 0 0
86 87 1 1 0 0 0
86 88 1 1 0 0 0
88 89 2 0 0 0 0
89 90 1 4 0 0 0
89 91 1 0 0 0 0
38 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 6 0 0 0
92 95 1 0 0 0 0
31 95 1 0 0 0 0
95 96 1 6 0 0 0
95 97 1 6 0 0 0
97 98 2 0 0 0 0
98 99 1 4 0 0 0
98100 1 0 0 0 0
2101 2 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062768
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1
> <INCHI_KEY>
LXNPFZYOWOXRQK-WPFSCCOBSA-N
> <FORMULA>
C53H92N2O27P2
> <MOLECULAR_WEIGHT>
1251.254
> <EXACT_MASS>
1250.536269706
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
127.21535475643738
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[hydroxy({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
1.74
> <JCHEM_LOGP>
0.900463134999999
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1859668734350257
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.741719615050782
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454516353103
> <JCHEM_POLAR_SURFACE_AREA>
454.61000000000007
> <JCHEM_REFRACTIVITY>
296.27
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[hydroxy([hydroxy([(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)HMDB0062768
RDKit 3D
Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
176179 0 0 0 0 0 0 0 0999 V2000
20.3795 1.8132 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0731 1.5429 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.7331 2.5296 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4223 2.3297 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.0296 1.7844 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.2913 0.9721 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.3347 0.7065 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9653 -3.3488 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 0.0583 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9773 -3.0072 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2352 -2.1522 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3841 1.3044 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1396 0.1500 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5314 1.1734 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9233 -0.5733 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 4 2 3
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7 9 2 0
9 10 1 0
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27 29 1 0
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30 31 1 0
31 32 2 0
31 33 1 0
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21118 1 0
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23122 1 0
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25127 1 0
29128 1 0
33129 1 0
35130 1 6
37131 1 1
38132 1 0
38133 1 0
39134 1 0
40135 1 6
42136 1 6
44137 1 6
45138 1 0
45139 1 0
46140 1 0
47141 1 1
49142 1 1
51143 1 1
52144 1 0
52145 1 0
53146 1 0
54147 1 6
55148 1 0
56149 1 1
58150 1 1
60151 1 6
61152 1 0
61153 1 0
62154 1 0
63155 1 1
64156 1 0
65157 1 6
66158 1 0
67159 1 6
68160 1 0
69161 1 1
70162 1 0
71163 1 6
72164 1 0
73165 1 1
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77169 1 0
78170 1 6
79171 1 0
80172 1 6
83173 1 0
83174 1 0
83175 1 0
84176 1 0
M END
PDB for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)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 -25.340 -26.950 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -25.340 -25.410 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -24.006 -24.640 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -22.673 -25.410 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -21.339 -24.640 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -21.339 -23.100 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -20.005 -25.410 0.000 0.00 0.00 C+0 HETATM 8 H UNK 0 -20.005 -26.950 0.000 0.00 0.00 H+0 HETATM 9 C UNK 0 -18.672 -24.640 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -17.338 -25.410 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.004 -24.640 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -16.004 -23.100 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -14.670 -25.410 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 -14.670 -26.950 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 -13.337 -24.640 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.003 -25.410 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.669 -24.640 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 -12.003 -23.870 0.000 0.00 0.00 H+0 HETATM 19 C UNK 0 -10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.002 -24.640 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 23 P UNK 0 -5.335 -24.640 0.000 0.00 0.00 P+0 HETATM 24 O UNK 0 -6.105 -23.306 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.565 -25.974 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 27 P UNK 0 -2.667 -24.640 0.000 0.00 0.00 P+0 HETATM 28 O UNK 0 -1.897 -23.306 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -3.437 -25.974 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.000 -24.640 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 -0.000 -26.180 0.000 0.00 0.00 H+0 HETATM 33 O UNK 0 -0.000 -23.100 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 1.334 -22.330 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 2.667 -21.560 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 2.667 -20.020 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.667 -23.100 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 4.001 -23.870 0.000 0.00 0.00 H+0 HETATM 40 O UNK 0 4.001 -22.330 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 42 H UNK 0 5.335 -21.560 0.000 0.00 0.00 H+0 HETATM 43 O UNK 0 5.335 -24.640 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 8.002 -26.180 0.000 0.00 0.00 H+0 HETATM 46 C UNK 0 6.668 -26.950 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 8.002 -27.720 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 8.002 -24.640 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 9.336 -23.870 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 9.336 -25.410 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.669 -24.640 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 10.669 -26.180 0.000 0.00 0.00 H+0 HETATM 53 O UNK 0 10.669 -23.100 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 12.003 -22.330 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 13.337 -21.560 0.000 0.00 0.00 H+0 HETATM 56 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 13.337 -20.020 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 13.337 -23.100 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 14.670 -23.870 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 14.670 -22.330 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 13.337 -24.640 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 13.337 -26.180 0.000 0.00 0.00 H+0 HETATM 63 O UNK 0 14.670 -25.410 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 16.004 -24.640 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 16.004 -26.180 0.000 0.00 0.00 H+0 HETATM 66 O UNK 0 16.004 -23.100 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 17.338 -22.330 0.000 0.00 0.00 C+0 HETATM 68 H UNK 0 18.672 -21.560 0.000 0.00 0.00 H+0 HETATM 69 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 18.672 -20.020 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 18.672 -23.100 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 20.005 -23.870 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 20.005 -22.330 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 18.672 -24.640 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 18.672 -26.180 0.000 0.00 0.00 H+0 HETATM 76 O UNK 0 20.005 -25.410 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 17.338 -25.410 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 17.338 -23.870 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 17.338 -26.950 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 12.003 -25.410 0.000 0.00 0.00 C+0 HETATM 81 H UNK 0 12.003 -23.870 0.000 0.00 0.00 H+0 HETATM 82 O UNK 0 12.003 -26.950 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 84 H UNK 0 8.002 -21.560 0.000 0.00 0.00 H+0 HETATM 85 O UNK 0 9.336 -22.330 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 6.668 -22.330 0.000 0.00 0.00 C+0 HETATM 87 H UNK 0 6.668 -23.870 0.000 0.00 0.00 H+0 HETATM 88 N UNK 0 6.668 -20.790 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 8.002 -20.020 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 8.002 -18.480 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 2.667 -24.640 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 2.667 -26.180 0.000 0.00 0.00 H+0 HETATM 94 O UNK 0 4.001 -25.410 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 96 H UNK 0 1.334 -23.870 0.000 0.00 0.00 H+0 HETATM 97 N UNK 0 1.334 -26.950 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 2.667 -29.260 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 4.001 -26.950 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -26.674 -24.640 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -26.674 -23.100 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -28.007 -25.410 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -29.341 -24.640 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -30.675 -25.410 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -32.008 -24.640 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -33.342 -25.410 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -32.008 -23.100 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 101 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 19 20 CONECT 18 17 CONECT 19 17 CONECT 20 17 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 27 CONECT 27 26 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 31 CONECT 31 30 32 33 95 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 38 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 CONECT 38 34 39 40 92 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 43 86 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 46 48 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 CONECT 48 44 49 50 83 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 80 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 58 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 CONECT 58 54 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 62 63 80 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 66 77 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 69 71 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 CONECT 71 67 72 73 74 CONECT 72 71 CONECT 73 71 CONECT 74 71 75 76 77 CONECT 75 74 CONECT 76 74 CONECT 77 74 64 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 61 51 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 48 84 85 86 CONECT 84 83 CONECT 85 83 CONECT 86 83 41 87 88 CONECT 87 86 CONECT 88 86 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 CONECT 92 38 93 94 95 CONECT 93 92 CONECT 94 92 CONECT 95 92 31 96 97 CONECT 96 95 CONECT 97 95 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 2 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 MASTER 0 0 0 0 0 0 0 0 108 0 222 0 END 3D PDB for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)COMPND HMDB0062768 HETATM 1 C1 UNL 1 20.380 1.813 2.181 1.00 0.00 C HETATM 2 C2 UNL 1 20.073 1.543 0.743 1.00 0.00 C HETATM 3 C3 UNL 1 20.138 0.160 0.183 1.00 0.00 C HETATM 4 C4 UNL 1 19.733 2.530 -0.054 1.00 0.00 C HETATM 5 C5 UNL 1 19.422 2.330 -1.467 1.00 0.00 C HETATM 6 C6 UNL 1 18.051 2.671 -1.932 1.00 0.00 C HETATM 7 C7 UNL 1 17.030 1.784 -1.236 1.00 0.00 C HETATM 8 C8 UNL 1 16.848 1.873 0.227 1.00 0.00 C HETATM 9 C9 UNL 1 16.291 0.972 -1.967 1.00 0.00 C HETATM 10 C10 UNL 1 15.274 0.043 -1.573 1.00 0.00 C HETATM 11 C11 UNL 1 14.864 -0.185 -0.177 1.00 0.00 C HETATM 12 C12 UNL 1 13.779 -1.267 -0.127 1.00 0.00 C HETATM 13 C13 UNL 1 14.063 -2.622 -0.632 1.00 0.00 C HETATM 14 C14 UNL 1 12.601 -0.952 0.384 1.00 0.00 C HETATM 15 C15 UNL 1 11.560 -2.008 0.424 1.00 0.00 C HETATM 16 C16 UNL 1 10.317 -1.724 -0.340 1.00 0.00 C HETATM 17 C17 UNL 1 9.556 -0.526 0.087 1.00 0.00 C HETATM 18 C18 UNL 1 10.029 0.866 0.013 1.00 0.00 C HETATM 19 C19 UNL 1 8.310 -0.745 0.547 1.00 0.00 C HETATM 20 C20 UNL 1 7.385 0.273 1.023 1.00 0.00 C HETATM 21 C21 UNL 1 6.111 0.286 0.200 1.00 0.00 C HETATM 22 C22 UNL 1 5.380 -1.013 0.243 1.00 0.00 C HETATM 23 C23 UNL 1 4.988 -1.412 1.651 1.00 0.00 C HETATM 24 C24 UNL 1 4.111 -0.909 -0.571 1.00 0.00 C HETATM 25 C25 UNL 1 3.247 0.190 0.022 1.00 0.00 C HETATM 26 O1 UNL 1 2.923 -0.069 1.344 1.00 0.00 O HETATM 27 P1 UNL 1 1.997 1.190 1.952 1.00 0.00 P HETATM 28 O2 UNL 1 2.800 1.996 2.961 1.00 0.00 O HETATM 29 O3 UNL 1 1.615 2.247 0.698 1.00 0.00 O HETATM 30 O4 UNL 1 0.619 0.625 2.755 1.00 0.00 O HETATM 31 P2 UNL 1 -0.496 1.858 3.056 1.00 0.00 P HETATM 32 O5 UNL 1 0.102 3.199 2.643 1.00 0.00 O HETATM 33 O6 UNL 1 -0.746 1.925 4.729 1.00 0.00 O HETATM 34 O7 UNL 1 -1.932 1.564 2.212 1.00 0.00 O HETATM 35 C26 UNL 1 -1.909 0.364 1.507 1.00 0.00 C HETATM 36 O8 UNL 1 -2.839 -0.532 1.975 1.00 0.00 O HETATM 37 C27 UNL 1 -3.024 -1.634 1.170 1.00 0.00 C HETATM 38 C28 UNL 1 -1.823 -2.545 1.118 1.00 0.00 C HETATM 39 O9 UNL 1 -2.102 -3.620 0.292 1.00 0.00 O HETATM 40 C29 UNL 1 -3.551 -1.289 -0.197 1.00 0.00 C HETATM 41 O10 UNL 1 -4.888 -0.941 -0.059 1.00 0.00 O HETATM 42 C30 UNL 1 -5.742 -1.809 -0.725 1.00 0.00 C HETATM 43 O11 UNL 1 -6.382 -1.138 -1.696 1.00 0.00 O HETATM 44 C31 UNL 1 -7.541 -0.488 -1.554 1.00 0.00 C HETATM 45 C32 UNL 1 -7.359 0.845 -0.883 1.00 0.00 C HETATM 46 O12 UNL 1 -6.836 0.661 0.380 1.00 0.00 O HETATM 47 C33 UNL 1 -8.555 -1.307 -0.796 1.00 0.00 C HETATM 48 O13 UNL 1 -9.796 -1.347 -1.433 1.00 0.00 O HETATM 49 C34 UNL 1 -10.818 -0.986 -0.585 1.00 0.00 C HETATM 50 O14 UNL 1 -11.716 -2.039 -0.376 1.00 0.00 O HETATM 51 C35 UNL 1 -12.471 -2.345 -1.504 1.00 0.00 C HETATM 52 C36 UNL 1 -11.709 -3.088 -2.564 1.00 0.00 C HETATM 53 O15 UNL 1 -11.239 -4.282 -2.058 1.00 0.00 O HETATM 54 C37 UNL 1 -13.164 -1.100 -2.052 1.00 0.00 C HETATM 55 O16 UNL 1 -14.486 -1.288 -2.346 1.00 0.00 O HETATM 56 C38 UNL 1 -13.016 -0.048 -0.988 1.00 0.00 C HETATM 57 O17 UNL 1 -13.830 1.040 -1.113 1.00 0.00 O HETATM 58 C39 UNL 1 -14.630 1.203 0.019 1.00 0.00 C HETATM 59 O18 UNL 1 -14.218 2.400 0.605 1.00 0.00 O HETATM 60 C40 UNL 1 -15.169 3.385 0.400 1.00 0.00 C HETATM 61 C41 UNL 1 -14.665 4.747 0.841 1.00 0.00 C HETATM 62 O19 UNL 1 -13.531 5.139 0.154 1.00 0.00 O HETATM 63 C42 UNL 1 -16.352 3.058 1.305 1.00 0.00 C HETATM 64 O20 UNL 1 -17.304 4.048 1.267 1.00 0.00 O HETATM 65 C43 UNL 1 -16.952 1.755 0.822 1.00 0.00 C HETATM 66 O21 UNL 1 -17.130 0.846 1.863 1.00 0.00 O HETATM 67 C44 UNL 1 -16.095 1.125 -0.260 1.00 0.00 C HETATM 68 O22 UNL 1 -16.537 -0.218 -0.330 1.00 0.00 O HETATM 69 C45 UNL 1 -11.521 0.304 -0.981 1.00 0.00 C HETATM 70 O23 UNL 1 -11.188 0.729 -2.258 1.00 0.00 O HETATM 71 C46 UNL 1 -7.991 -2.714 -0.674 1.00 0.00 C HETATM 72 O24 UNL 1 -8.822 -3.584 -0.016 1.00 0.00 O HETATM 73 C47 UNL 1 -6.702 -2.555 0.159 1.00 0.00 C HETATM 74 N1 UNL 1 -6.292 -3.896 0.435 1.00 0.00 N HETATM 75 C48 UNL 1 -6.538 -4.475 1.519 1.00 0.00 C HETATM 76 C49 UNL 1 -7.258 -3.956 2.697 1.00 0.00 C HETATM 77 O25 UNL 1 -6.067 -5.802 1.642 1.00 0.00 O HETATM 78 C50 UNL 1 -2.676 -0.273 -0.828 1.00 0.00 C HETATM 79 O26 UNL 1 -1.697 -0.974 -1.587 1.00 0.00 O HETATM 80 C51 UNL 1 -1.924 0.641 0.061 1.00 0.00 C HETATM 81 N2 UNL 1 -2.472 1.998 -0.135 1.00 0.00 N HETATM 82 C52 UNL 1 -2.240 2.635 -1.234 1.00 0.00 C HETATM 83 C53 UNL 1 -2.778 3.998 -1.454 1.00 0.00 C HETATM 84 O27 UNL 1 -1.474 2.017 -2.207 1.00 0.00 O HETATM 85 H1 UNL 1 19.400 1.782 2.740 1.00 0.00 H HETATM 86 H2 UNL 1 20.735 2.861 2.243 1.00 0.00 H HETATM 87 H3 UNL 1 21.087 1.059 2.550 1.00 0.00 H HETATM 88 H4 UNL 1 20.916 0.172 -0.601 1.00 0.00 H HETATM 89 H5 UNL 1 19.185 -0.142 -0.305 1.00 0.00 H HETATM 90 H6 UNL 1 20.403 -0.537 1.013 1.00 0.00 H HETATM 91 H7 UNL 1 19.690 3.534 0.347 1.00 0.00 H HETATM 92 H8 UNL 1 20.142 2.961 -2.058 1.00 0.00 H HETATM 93 H9 UNL 1 19.608 1.248 -1.702 1.00 0.00 H HETATM 94 H10 UNL 1 17.751 3.711 -1.657 1.00 0.00 H HETATM 95 H11 UNL 1 18.002 2.519 -3.008 1.00 0.00 H HETATM 96 H12 UNL 1 15.824 2.239 0.504 1.00 0.00 H HETATM 97 H13 UNL 1 17.472 2.769 0.578 1.00 0.00 H HETATM 98 H14 UNL 1 17.230 1.047 0.813 1.00 0.00 H HETATM 99 H15 UNL 1 16.529 1.046 -3.093 1.00 0.00 H HETATM 100 H16 UNL 1 15.471 -1.010 -2.005 1.00 0.00 H HETATM 101 H17 UNL 1 14.342 0.311 -2.212 1.00 0.00 H HETATM 102 H18 UNL 1 15.636 -0.585 0.488 1.00 0.00 H HETATM 103 H19 UNL 1 14.335 0.706 0.211 1.00 0.00 H HETATM 104 H20 UNL 1 15.155 -2.671 -0.914 1.00 0.00 H HETATM 105 H21 UNL 1 13.448 -2.959 -1.467 1.00 0.00 H HETATM 106 H22 UNL 1 13.965 -3.349 0.204 1.00 0.00 H HETATM 107 H23 UNL 1 12.405 0.058 0.785 1.00 0.00 H HETATM 108 H24 UNL 1 11.977 -3.007 0.155 1.00 0.00 H HETATM 109 H25 UNL 1 11.235 -2.152 1.504 1.00 0.00 H HETATM 110 H26 UNL 1 9.665 -2.620 -0.378 1.00 0.00 H HETATM 111 H27 UNL 1 10.584 -1.511 -1.427 1.00 0.00 H HETATM 112 H28 UNL 1 10.893 0.912 -0.725 1.00 0.00 H HETATM 113 H29 UNL 1 10.384 1.304 0.943 1.00 0.00 H HETATM 114 H30 UNL 1 9.232 1.578 -0.381 1.00 0.00 H HETATM 115 H31 UNL 1 7.937 -1.790 0.575 1.00 0.00 H HETATM 116 H32 UNL 1 7.140 0.150 2.114 1.00 0.00 H HETATM 117 H33 UNL 1 7.840 1.275 0.956 1.00 0.00 H HETATM 118 H34 UNL 1 5.531 1.173 0.475 1.00 0.00 H HETATM 119 H35 UNL 1 6.437 0.441 -0.870 1.00 0.00 H HETATM 120 H36 UNL 1 6.049 -1.815 -0.156 1.00 0.00 H HETATM 121 H37 UNL 1 4.923 -0.573 2.353 1.00 0.00 H HETATM 122 H38 UNL 1 4.087 -2.050 1.598 1.00 0.00 H HETATM 123 H39 UNL 1 5.800 -2.072 2.039 1.00 0.00 H HETATM 124 H40 UNL 1 4.290 -0.762 -1.642 1.00 0.00 H HETATM 125 H41 UNL 1 3.562 -1.881 -0.397 1.00 0.00 H HETATM 126 H42 UNL 1 2.302 0.155 -0.621 1.00 0.00 H HETATM 127 H43 UNL 1 3.638 1.196 -0.099 1.00 0.00 H HETATM 128 H44 UNL 1 1.286 1.836 -0.113 1.00 0.00 H HETATM 129 H45 UNL 1 -0.406 2.768 5.123 1.00 0.00 H HETATM 130 H46 UNL 1 -0.905 -0.097 1.762 1.00 0.00 H HETATM 131 H47 UNL 1 -3.841 -2.242 1.663 1.00 0.00 H HETATM 132 H48 UNL 1 -0.878 -2.035 0.907 1.00 0.00 H HETATM 133 H49 UNL 1 -1.699 -2.982 2.151 1.00 0.00 H HETATM 134 H50 UNL 1 -3.025 -3.912 0.501 1.00 0.00 H HETATM 135 H51 UNL 1 -3.462 -2.251 -0.801 1.00 0.00 H HETATM 136 H52 UNL 1 -5.102 -2.601 -1.275 1.00 0.00 H HETATM 137 H53 UNL 1 -7.994 -0.233 -2.582 1.00 0.00 H HETATM 138 H54 UNL 1 -6.579 1.409 -1.468 1.00 0.00 H HETATM 139 H55 UNL 1 -8.309 1.417 -0.831 1.00 0.00 H HETATM 140 H56 UNL 1 -7.352 1.150 1.077 1.00 0.00 H HETATM 141 H57 UNL 1 -8.650 -0.940 0.236 1.00 0.00 H HETATM 142 H58 UNL 1 -10.365 -0.766 0.410 1.00 0.00 H HETATM 143 H59 UNL 1 -13.289 -3.022 -1.161 1.00 0.00 H HETATM 144 H60 UNL 1 -12.473 -3.365 -3.349 1.00 0.00 H HETATM 145 H61 UNL 1 -10.958 -2.496 -3.095 1.00 0.00 H HETATM 146 H62 UNL 1 -10.796 -4.795 -2.793 1.00 0.00 H HETATM 147 H63 UNL 1 -12.619 -0.848 -2.986 1.00 0.00 H HETATM 148 H64 UNL 1 -14.796 -0.737 -3.112 1.00 0.00 H HETATM 149 H65 UNL 1 -13.173 -0.576 -0.006 1.00 0.00 H HETATM 150 H66 UNL 1 -14.378 0.357 0.713 1.00 0.00 H HETATM 151 H67 UNL 1 -15.545 3.403 -0.633 1.00 0.00 H HETATM 152 H68 UNL 1 -14.539 4.729 1.943 1.00 0.00 H HETATM 153 H69 UNL 1 -15.517 5.454 0.644 1.00 0.00 H HETATM 154 H70 UNL 1 -13.754 5.969 -0.367 1.00 0.00 H HETATM 155 H71 UNL 1 -16.023 2.892 2.351 1.00 0.00 H HETATM 156 H72 UNL 1 -18.154 3.750 0.833 1.00 0.00 H HETATM 157 H73 UNL 1 -17.950 1.937 0.382 1.00 0.00 H HETATM 158 H74 UNL 1 -17.398 -0.021 1.423 1.00 0.00 H HETATM 159 H75 UNL 1 -16.299 1.560 -1.263 1.00 0.00 H HETATM 160 H76 UNL 1 -16.903 -0.453 -1.207 1.00 0.00 H HETATM 161 H77 UNL 1 -11.343 1.135 -0.285 1.00 0.00 H HETATM 162 H78 UNL 1 -11.120 1.711 -2.290 1.00 0.00 H HETATM 163 H79 UNL 1 -7.699 -3.031 -1.694 1.00 0.00 H HETATM 164 H80 UNL 1 -8.940 -4.399 -0.559 1.00 0.00 H HETATM 165 H81 UNL 1 -6.957 -1.964 1.031 1.00 0.00 H HETATM 166 H82 UNL 1 -6.516 -3.788 3.520 1.00 0.00 H HETATM 167 H83 UNL 1 -8.044 -4.671 3.041 1.00 0.00 H HETATM 168 H84 UNL 1 -7.781 -3.004 2.534 1.00 0.00 H HETATM 169 H85 UNL 1 -6.785 -6.542 1.652 1.00 0.00 H HETATM 170 H86 UNL 1 -3.214 0.309 -1.644 1.00 0.00 H HETATM 171 H87 UNL 1 -2.086 -1.808 -1.970 1.00 0.00 H HETATM 172 H88 UNL 1 -0.845 0.777 -0.280 1.00 0.00 H HETATM 173 H89 UNL 1 -3.167 4.102 -2.489 1.00 0.00 H HETATM 174 H90 UNL 1 -3.638 4.230 -0.783 1.00 0.00 H HETATM 175 H91 UNL 1 -1.999 4.777 -1.351 1.00 0.00 H HETATM 176 H92 UNL 1 -1.666 2.023 -3.182 1.00 0.00 H CONECT 1 2 85 86 87 CONECT 2 3 4 4 CONECT 3 88 89 90 CONECT 4 5 91 CONECT 5 6 92 93 CONECT 6 7 94 95 CONECT 7 8 9 9 CONECT 8 96 97 98 CONECT 9 10 99 CONECT 10 11 100 101 CONECT 11 12 102 103 CONECT 12 13 14 14 CONECT 13 104 105 106 CONECT 14 15 107 CONECT 15 16 108 109 CONECT 16 17 110 111 CONECT 17 18 19 19 CONECT 18 112 113 114 CONECT 19 20 115 CONECT 20 21 116 117 CONECT 21 22 118 119 CONECT 22 23 24 120 CONECT 23 121 122 123 CONECT 24 25 124 125 CONECT 25 26 126 127 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 128 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 129 CONECT 34 35 CONECT 35 36 80 130 CONECT 36 37 CONECT 37 38 40 131 CONECT 38 39 132 133 CONECT 39 134 CONECT 40 41 78 135 CONECT 41 42 CONECT 42 43 73 136 CONECT 43 44 CONECT 44 45 47 137 CONECT 45 46 138 139 CONECT 46 140 CONECT 47 48 71 141 CONECT 48 49 CONECT 49 50 69 142 CONECT 50 51 CONECT 51 52 54 143 CONECT 52 53 144 145 CONECT 53 146 CONECT 54 55 56 147 CONECT 55 148 CONECT 56 57 69 149 CONECT 57 58 CONECT 58 59 67 150 CONECT 59 60 CONECT 60 61 63 151 CONECT 61 62 152 153 CONECT 62 154 CONECT 63 64 65 155 CONECT 64 156 CONECT 65 66 67 157 CONECT 66 158 CONECT 67 68 159 CONECT 68 160 CONECT 69 70 161 CONECT 70 162 CONECT 71 72 73 163 CONECT 72 164 CONECT 73 74 165 CONECT 74 75 75 CONECT 75 76 77 CONECT 76 166 167 168 CONECT 77 169 CONECT 78 79 80 170 CONECT 79 171 CONECT 80 81 172 CONECT 81 82 82 CONECT 82 83 84 CONECT 83 173 174 175 CONECT 84 176 END SMILES for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C INCHI for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1 Structure for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol)
3D Structure for HMDB0062768 (Alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H92N2O27P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1251.254 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1250.536269706 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[hydroxy({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[hydroxy([hydroxy([(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC([H])(C)CCOP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LXNPFZYOWOXRQK-WPFSCCOBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | L-alpha-amino acids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS 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 | 45259177 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | M1MPDOL_U | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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