Showing metabocard for Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047834)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:45:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol is involved in dolichyl-diphosphooligosaccharide biosynthesis. (N-acetylglucosaminyl)2-diphosphodolichol reacts with GDP-α-D-mannose to produce mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol and GDP. The reaction is catalyzed by chitobiosyldiphosphodolichol α-mannosyltransferase. Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol reacts with GDP-α-D-mannose to produce (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol and GDP. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fece05f34d8>
Mrv0541 02241203532D
128130 0 0 1 0 999 V2000
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M END
3D MOL for #<Metabolite:0x00007fece05f34d8>HMDB0012255
RDKit 3D
Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol
298300 0 0 0 0 0 0 0 0999 V2000
-0.4033 -4.5264 8.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -4.9456 7.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2973 -7.1500 3.6394 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1477 0.1786 -6.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0606 -2.9212 6.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9396 -4.0605 8.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fece05f34d8>
Mrv0541 02241203532D
128130 0 0 1 0 999 V2000
2.0691 -9.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 -10.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2148 -10.9993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7858 -11.0020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2162 -11.8244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7873 -11.8270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5025 -12.2382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0706 -10.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -12.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -13.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -12.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 -10.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6590 -6.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3599 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3336 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 -10.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0348 -11.1584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9377 -9.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2116 -11.2143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1147 -9.7887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7516 -10.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2209 -10.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7436 -10.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3800 -10.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2841 -9.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5568 -11.0183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4610 -9.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0973 -10.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6546 -9.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 -8.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8487 -11.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4948 -11.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1931 -11.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8394 -11.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5185 -10.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0015 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3652 -8.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1318 -12.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5918 -13.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3087 -12.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4757 -12.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9352 -13.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6526 -12.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9080 -9.4705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.6353 -9.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2975 -8.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1807 -9.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1544 -8.2564 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3298 -8.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9790 -8.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1281 -7.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8289 -6.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8026 -6.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5035 -5.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4772 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2308 -6.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9317 -5.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.4269 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.7420 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.0012 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.3164 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.3711 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.5757 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.2782 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.5932 -3.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.8526 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.1677 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.2223 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.0189 -3.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.8907 -3.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.1500 -3.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.4650 -3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.5198 -2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.7243 -3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1703 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4855 -4.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7447 -4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0598 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1145 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3191 -4.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0216 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3367 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5960 -4.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9111 -4.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9658 -3.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.8730 -3.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1881 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4474 -3.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7624 -4.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.8171 -2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0394 -3.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2986 -3.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6137 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6685 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6341 -4.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8934 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2085 -4.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2632 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4678 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7829 -4.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0422 -4.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3572 -5.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4120 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6165 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0625 -5.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3777 -5.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6368 -5.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9520 -5.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0067 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2112 -5.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9138 -5.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2289 -5.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4882 -5.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 -5.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8580 -4.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7652 -4.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0803 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3395 -4.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6546 -5.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7094 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9316 -5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1908 -4.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5059 -5.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5606 -3.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5263 -5.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7856 -5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1007 -6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1554 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
4 8 1 1 0 0 0
1 8 1 0 0 0 0
6 9 1 6 0 0 0
7 10 1 1 0 0 0
5 11 1 1 0 0 0
3 12 1 1 0 0 0
14 13 2 0 0 0 0
15 14 1 0 0 0 0
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
16 22 1 1 0 0 0
24 23 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
28 27 1 0 0 0 0
28 22 1 6 0 0 0
20 29 1 1 0 0 0
30 29 1 0 0 0 0
21 12 1 6 0 0 0
19 31 1 1 0 0 0
17 32 1 6 0 0 0
26 33 1 1 0 0 0
24 34 1 6 0 0 0
23 35 1 1 0 0 0
27 36 1 1 0 0 0
37 36 1 0 0 0 0
38 32 1 0 0 0 0
39 38 1 0 0 0 0
40 38 2 0 0 0 0
41 34 1 0 0 0 0
42 41 1 0 0 0 0
43 41 2 0 0 0 0
45 44 2 0 0 0 0
46 44 1 0 0 0 0
47 44 1 0 0 0 0
35 44 1 0 0 0 0
49 48 2 0 0 0 0
50 48 1 0 0 0 0
51 48 1 0 0 0 0
47 48 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 54 1 0 0 0 0
57 56 1 0 0 0 0
13 57 1 0 0 0 0
59 58 2 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 58 1 0 0 0 0
63 61 1 0 0 0 0
65 64 2 0 0 0 0
66 65 1 0 0 0 0
67 66 1 0 0 0 0
68 64 1 0 0 0 0
58 67 1 0 0 0 0
64 69 1 0 0 0 0
70 63 2 0 0 0 0
71 70 1 0 0 0 0
72 71 1 0 0 0 0
73 63 1 0 0 0 0
74 72 1 0 0 0 0
76 75 2 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 75 1 0 0 0 0
80 78 1 0 0 0 0
82 81 2 0 0 0 0
83 82 1 0 0 0 0
84 83 1 0 0 0 0
85 81 1 0 0 0 0
75 84 1 0 0 0 0
87 86 2 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 86 1 0 0 0 0
81 89 1 0 0 0 0
91 74 2 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 74 1 0 0 0 0
86 93 1 0 0 0 0
95 80 2 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 80 1 0 0 0 0
99 97 1 0 0 0 0
100 99 2 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103 99 1 0 0 0 0
104102 1 0 0 0 0
106105 2 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109105 1 0 0 0 0
110108 1 0 0 0 0
112111 2 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
115111 1 0 0 0 0
105114 1 0 0 0 0
117116 2 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120116 1 0 0 0 0
111119 1 0 0 0 0
121104 2 0 0 0 0
122121 1 0 0 0 0
123122 1 0 0 0 0
124104 1 0 0 0 0
116123 1 0 0 0 0
125110 2 0 0 0 0
126125 1 0 0 0 0
127126 1 0 0 0 0
128110 1 0 0 0 0
14127 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047834
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C102H170N2O22P2/c1-70(2)35-20-36-71(3)37-21-38-72(4)39-22-40-73(5)41-23-42-74(6)43-24-44-75(7)45-25-46-76(8)47-26-48-77(9)49-27-50-78(10)51-28-52-79(11)53-29-54-80(12)55-30-56-81(13)57-31-58-82(14)59-32-60-83(15)61-33-62-84(16)63-34-64-85(17)65-66-119-127(115,116)126-128(117,118)125-101-92(104-87(19)109)95(112)98(90(69-107)122-101)123-100-91(103-86(18)108)94(111)99(89(68-106)121-100)124-102-97(114)96(113)93(110)88(67-105)120-102/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,85,88-102,105-107,110-114H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-69H2,1-19H3,(H,103,108)(H,104,109)(H,115,116)(H,117,118)/b71-37+,72-39+,73-41+,74-43+,75-45+,76-47+,77-49+,78-51+,79-53+,80-55+,81-57+,82-59+,83-61+,84-63+/t85?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98-,99-,100+,101+,102+/m1/s1
> <INCHI_KEY>
WFPHPSFEEKVIHM-OXIGOQSHSA-N
> <FORMULA>
C102H170N2O22P2
> <MOLECULAR_WEIGHT>
1838.3889
> <EXACT_MASS>
1837.172048158
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
218.0194551991465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
7.82
> <JCHEM_LOGP>
19.28894755166667
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781737140521
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207900582
> <JCHEM_PKA_STRONGEST_BASIC>
-3.52536536954484
> <JCHEM_POLAR_SURFACE_AREA>
368.48
> <JCHEM_REFRACTIVITY>
524.6419
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.77e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fece05f34d8>HMDB0012255
RDKit 3D
Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol
298300 0 0 0 0 0 0 0 0999 V2000
-0.4033 -4.5264 8.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -4.9456 7.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -5.7332 8.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 -4.4874 6.3844 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 -4.9533 5.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5704 -5.4091 4.5479 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4309 -6.8146 4.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -7.1500 3.6394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4171 -8.1597 4.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0467 -7.6377 5.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -6.4791 5.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 -8.3830 3.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 -8.3863 2.1898 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3145 -7.3370 1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -7.8765 0.5910 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.0936 -8.9686 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -8.5998 1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -6.6386 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -6.0895 0.4170 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.8214 -7.0903 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -5.9883 2.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 -4.5939 -0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3187 -4.6929 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7067 -3.3603 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9360 -3.5504 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -4.0539 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2453 -2.3975 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4828 -1.0916 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7834 0.0033 -3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0221 1.0804 -3.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 1.1155 -2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2633 2.1781 -4.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5259 3.5222 -4.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 4.1171 -3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7967 4.5609 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2137 4.4395 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 5.1699 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6011 4.4571 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 5.1364 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 4.4193 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.9766 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 5.1455 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 4.7341 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 5.6402 4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 5.1943 4.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 3.6971 4.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2128 5.9825 5.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 7.4515 4.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 7.7224 3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 8.5174 2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 9.3279 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 8.6799 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 7.9816 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 8.5615 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 7.9733 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 6.5156 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 8.8812 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 8.5480 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 8.5351 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 9.3906 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 10.5565 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 9.2173 -3.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 7.9329 -3.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 7.6641 -4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 7.2701 -5.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 7.1123 -3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 7.0270 -6.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 5.5111 -6.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 4.7597 -6.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 3.8520 -5.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 3.5010 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 3.2161 -5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
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122292 1 0
123293 1 1
124294 1 0
125295 1 6
126296 1 0
127297 1 1
128298 1 0
M END
PDB for #<Metabolite:0x00007fece05f34d8>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 3.862 -18.229 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 6.532 -19.764 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 7.868 -20.532 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.200 -20.537 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.870 -22.072 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.203 -22.077 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.538 -22.845 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.865 -19.769 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 3.871 -22.849 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 6.541 -24.385 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 9.205 -22.840 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 9.200 -19.760 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 27.363 -11.351 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.672 -10.539 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 28.623 -9.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.809 -19.446 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.132 -20.829 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 12.950 -18.168 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 11.595 -20.933 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.414 -18.272 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.736 -19.655 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 15.346 -19.341 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 20.055 -19.082 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 19.376 -20.464 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 19.197 -17.803 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 17.839 -20.567 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.661 -17.906 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.982 -19.288 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.555 -16.994 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 11.233 -15.611 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 10.918 -22.316 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 13.990 -22.107 0.000 0.00 0.00 N+0 HETATM 33 O UNK 0 17.160 -21.950 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 20.234 -21.743 0.000 0.00 0.00 N+0 HETATM 35 O UNK 0 21.501 -19.036 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 16.803 -16.627 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.482 -15.245 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 13.313 -23.490 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.171 -24.768 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 11.776 -23.595 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 19.555 -23.126 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.412 -24.405 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 18.018 -23.229 0.000 0.00 0.00 O+0 HETATM 44 P UNK 0 22.228 -17.678 0.000 0.00 0.00 P+0 HETATM 45 O UNK 0 23.586 -18.405 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 22.955 -16.320 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 20.871 -16.951 0.000 0.00 0.00 O+0 HETATM 48 P UNK 0 20.822 -15.412 0.000 0.00 0.00 P+0 HETATM 49 O UNK 0 19.282 -15.461 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 22.361 -15.363 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 20.772 -13.873 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 22.081 -13.061 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.032 -11.521 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.340 -10.709 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 23.291 -9.170 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.697 -11.436 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.006 -10.624 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 97.864 -5.845 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 96.585 -6.704 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 95.202 -6.026 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 93.924 -6.884 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 97.759 -4.309 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 92.541 -6.206 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 103.186 -5.484 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 101.907 -6.343 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 100.525 -5.665 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 99.246 -6.523 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 103.082 -3.948 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 104.569 -6.162 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 91.263 -7.065 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 89.880 -6.387 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 88.601 -7.245 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 92.437 -4.670 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 87.219 -6.567 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 71.251 -7.651 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 69.973 -8.509 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 68.590 -7.831 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 67.312 -8.689 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 71.147 -6.114 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 65.929 -8.012 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 76.574 -7.289 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 75.295 -8.148 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 73.913 -7.470 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 72.634 -8.329 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 76.469 -5.753 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 81.896 -6.929 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 80.618 -7.787 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 79.235 -7.109 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 77.956 -7.967 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 81.792 -5.392 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 85.940 -7.426 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 84.557 -6.748 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 83.279 -7.606 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 87.115 -5.031 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 64.650 -8.870 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 63.268 -8.192 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 61.989 -9.051 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 65.825 -6.475 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 60.607 -8.373 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 59.328 -9.231 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 57.945 -8.553 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 56.667 -9.412 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 60.502 -6.836 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 55.284 -8.734 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 39.317 -9.817 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 38.038 -10.675 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 36.655 -9.997 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 35.377 -10.856 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 39.213 -8.280 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 33.994 -10.178 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 44.639 -9.456 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 43.361 -10.314 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 41.978 -9.636 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 40.699 -10.495 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 44.535 -7.919 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 49.962 -9.095 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 48.683 -9.953 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 47.300 -9.275 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 46.022 -10.134 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 49.858 -7.558 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 54.006 -9.592 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 52.623 -8.914 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 51.344 -9.773 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 55.180 -7.197 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 32.716 -11.036 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 31.333 -10.358 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 30.055 -11.217 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 33.890 -8.641 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 CONECT 11 5 CONECT 12 3 21 CONECT 13 14 57 CONECT 14 13 15 127 CONECT 15 14 CONECT 16 17 18 22 CONECT 17 16 19 32 CONECT 18 16 20 CONECT 19 17 21 31 CONECT 20 18 21 29 CONECT 21 19 20 12 CONECT 22 16 28 CONECT 23 24 25 35 CONECT 24 23 26 34 CONECT 25 23 27 CONECT 26 24 28 33 CONECT 27 25 28 36 CONECT 28 26 27 22 CONECT 29 20 30 CONECT 30 29 CONECT 31 19 CONECT 32 17 38 CONECT 33 26 CONECT 34 24 41 CONECT 35 23 44 CONECT 36 27 37 CONECT 37 36 CONECT 38 32 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 34 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 45 46 47 35 CONECT 45 44 CONECT 46 44 CONECT 47 44 48 CONECT 48 49 50 51 47 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 13 CONECT 58 59 62 67 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 63 CONECT 62 58 CONECT 63 61 70 73 CONECT 64 65 68 69 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 58 CONECT 68 64 CONECT 69 64 CONECT 70 63 71 CONECT 71 70 72 CONECT 72 71 74 CONECT 73 63 CONECT 74 72 91 94 CONECT 75 76 79 84 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 80 CONECT 79 75 CONECT 80 78 95 98 CONECT 81 82 85 89 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 75 CONECT 85 81 CONECT 86 87 90 93 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 81 CONECT 90 86 CONECT 91 74 92 CONECT 92 91 93 CONECT 93 92 86 CONECT 94 74 CONECT 95 80 96 CONECT 96 95 97 CONECT 97 96 99 CONECT 98 80 CONECT 99 97 100 103 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 104 CONECT 103 99 CONECT 104 102 121 124 CONECT 105 106 109 114 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 110 CONECT 109 105 CONECT 110 108 125 128 CONECT 111 112 115 119 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 105 CONECT 115 111 CONECT 116 117 120 123 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 111 CONECT 120 116 CONECT 121 104 122 CONECT 122 121 123 CONECT 123 122 116 CONECT 124 104 CONECT 125 110 126 CONECT 126 125 127 CONECT 127 126 14 CONECT 128 110 MASTER 0 0 0 0 0 0 0 0 128 0 260 0 END 3D PDB for #<Metabolite:0x00007fece05f34d8>COMPND HMDB0012255 HETATM 1 C1 UNL 1 -0.403 -4.526 8.189 1.00 0.00 C HETATM 2 C2 UNL 1 0.917 -4.946 7.632 1.00 0.00 C HETATM 3 O1 UNL 1 1.607 -5.733 8.328 1.00 0.00 O HETATM 4 N1 UNL 1 1.383 -4.487 6.384 1.00 0.00 N HETATM 5 C3 UNL 1 2.716 -4.953 5.914 1.00 0.00 C HETATM 6 C4 UNL 1 2.570 -5.409 4.548 1.00 0.00 C HETATM 7 O2 UNL 1 2.431 -6.815 4.399 1.00 0.00 O HETATM 8 C5 UNL 1 1.297 -7.150 3.639 1.00 0.00 C HETATM 9 C6 UNL 1 0.417 -8.160 4.265 1.00 0.00 C HETATM 10 C7 UNL 1 -0.047 -7.638 5.646 1.00 0.00 C HETATM 11 O3 UNL 1 -0.806 -6.479 5.414 1.00 0.00 O HETATM 12 O4 UNL 1 -0.718 -8.383 3.547 1.00 0.00 O HETATM 13 C8 UNL 1 -0.643 -8.386 2.190 1.00 0.00 C HETATM 14 O5 UNL 1 -1.314 -7.337 1.565 1.00 0.00 O HETATM 15 P1 UNL 1 -2.585 -7.876 0.591 1.00 0.00 P HETATM 16 O6 UNL 1 -2.094 -8.969 -0.365 1.00 0.00 O HETATM 17 O7 UNL 1 -3.739 -8.600 1.594 1.00 0.00 O HETATM 18 O8 UNL 1 -3.302 -6.639 -0.264 1.00 0.00 O HETATM 19 P2 UNL 1 -4.749 -6.090 0.417 1.00 0.00 P HETATM 20 O9 UNL 1 -5.821 -7.090 0.048 1.00 0.00 O HETATM 21 O10 UNL 1 -4.588 -5.988 2.102 1.00 0.00 O HETATM 22 O11 UNL 1 -5.198 -4.594 -0.250 1.00 0.00 O HETATM 23 C9 UNL 1 -6.319 -4.693 -1.036 1.00 0.00 C HETATM 24 C10 UNL 1 -6.707 -3.360 -1.640 1.00 0.00 C HETATM 25 C11 UNL 1 -7.936 -3.550 -2.481 1.00 0.00 C HETATM 26 C12 UNL 1 -9.111 -4.054 -1.698 1.00 0.00 C HETATM 27 C13 UNL 1 -8.245 -2.398 -3.393 1.00 0.00 C HETATM 28 C14 UNL 1 -8.483 -1.092 -2.655 1.00 0.00 C HETATM 29 C15 UNL 1 -8.783 0.003 -3.607 1.00 0.00 C HETATM 30 C16 UNL 1 -8.022 1.080 -3.669 1.00 0.00 C HETATM 31 C17 UNL 1 -6.859 1.116 -2.725 1.00 0.00 C HETATM 32 C18 UNL 1 -8.263 2.178 -4.617 1.00 0.00 C HETATM 33 C19 UNL 1 -8.526 3.522 -4.054 1.00 0.00 C HETATM 34 C20 UNL 1 -7.498 4.117 -3.216 1.00 0.00 C HETATM 35 C21 UNL 1 -7.797 4.561 -1.991 1.00 0.00 C HETATM 36 C22 UNL 1 -9.214 4.440 -1.484 1.00 0.00 C HETATM 37 C23 UNL 1 -6.767 5.170 -1.121 1.00 0.00 C HETATM 38 C24 UNL 1 -6.601 4.457 0.206 1.00 0.00 C HETATM 39 C25 UNL 1 -5.507 5.136 0.999 1.00 0.00 C HETATM 40 C26 UNL 1 -4.463 4.419 1.471 1.00 0.00 C HETATM 41 C27 UNL 1 -4.456 2.977 1.181 1.00 0.00 C HETATM 42 C28 UNL 1 -3.425 5.145 2.189 1.00 0.00 C HETATM 43 C29 UNL 1 -3.190 4.734 3.622 1.00 0.00 C HETATM 44 C30 UNL 1 -2.070 5.640 4.110 1.00 0.00 C HETATM 45 C31 UNL 1 -0.943 5.194 4.619 1.00 0.00 C HETATM 46 C32 UNL 1 -0.795 3.697 4.715 1.00 0.00 C HETATM 47 C33 UNL 1 0.213 5.982 5.027 1.00 0.00 C HETATM 48 C34 UNL 1 0.208 7.451 4.788 1.00 0.00 C HETATM 49 C35 UNL 1 0.142 7.722 3.332 1.00 0.00 C HETATM 50 C36 UNL 1 -0.638 8.517 2.671 1.00 0.00 C HETATM 51 C37 UNL 1 -1.656 9.328 3.437 1.00 0.00 C HETATM 52 C38 UNL 1 -0.588 8.680 1.220 1.00 0.00 C HETATM 53 C39 UNL 1 0.503 7.982 0.471 1.00 0.00 C HETATM 54 C40 UNL 1 1.808 8.561 0.766 1.00 0.00 C HETATM 55 C41 UNL 1 2.953 7.973 1.080 1.00 0.00 C HETATM 56 C42 UNL 1 3.022 6.516 1.171 1.00 0.00 C HETATM 57 C43 UNL 1 4.131 8.881 1.270 1.00 0.00 C HETATM 58 C44 UNL 1 5.257 8.548 0.298 1.00 0.00 C HETATM 59 C45 UNL 1 4.761 8.535 -1.092 1.00 0.00 C HETATM 60 C46 UNL 1 4.991 9.391 -2.054 1.00 0.00 C HETATM 61 C47 UNL 1 5.855 10.556 -1.778 1.00 0.00 C HETATM 62 C48 UNL 1 4.436 9.217 -3.437 1.00 0.00 C HETATM 63 C49 UNL 1 3.666 7.933 -3.551 1.00 0.00 C HETATM 64 C50 UNL 1 3.062 7.664 -4.871 1.00 0.00 C HETATM 65 C51 UNL 1 1.799 7.270 -5.005 1.00 0.00 C HETATM 66 C52 UNL 1 1.023 7.112 -3.727 1.00 0.00 C HETATM 67 C53 UNL 1 1.113 7.027 -6.295 1.00 0.00 C HETATM 68 C54 UNL 1 0.762 5.511 -6.327 1.00 0.00 C HETATM 69 C55 UNL 1 2.041 4.760 -6.350 1.00 0.00 C HETATM 70 C56 UNL 1 2.441 3.852 -5.470 1.00 0.00 C HETATM 71 C57 UNL 1 1.571 3.501 -4.321 1.00 0.00 C HETATM 72 C58 UNL 1 3.760 3.216 -5.637 1.00 0.00 C HETATM 73 C59 UNL 1 3.782 1.728 -5.784 1.00 0.00 C HETATM 74 C60 UNL 1 2.974 1.231 -6.918 1.00 0.00 C HETATM 75 C61 UNL 1 2.148 0.179 -6.729 1.00 0.00 C HETATM 76 C62 UNL 1 2.122 -0.413 -5.366 1.00 0.00 C HETATM 77 C63 UNL 1 1.318 -0.366 -7.851 1.00 0.00 C HETATM 78 C64 UNL 1 -0.170 -0.267 -7.572 1.00 0.00 C HETATM 79 C65 UNL 1 -0.558 -1.004 -6.328 1.00 0.00 C HETATM 80 C66 UNL 1 -1.043 -0.360 -5.273 1.00 0.00 C HETATM 81 C67 UNL 1 -1.171 1.122 -5.428 1.00 0.00 C HETATM 82 C68 UNL 1 -1.372 -1.070 -4.043 1.00 0.00 C HETATM 83 C69 UNL 1 -2.799 -0.972 -3.593 1.00 0.00 C HETATM 84 C70 UNL 1 -2.882 -1.716 -2.303 1.00 0.00 C HETATM 85 C71 UNL 1 -3.171 -1.154 -1.147 1.00 0.00 C HETATM 86 C72 UNL 1 -3.440 0.292 -1.039 1.00 0.00 C HETATM 87 C73 UNL 1 -3.234 -1.987 0.072 1.00 0.00 C HETATM 88 C74 UNL 1 -2.178 -1.443 1.049 1.00 0.00 C HETATM 89 C75 UNL 1 -0.830 -1.543 0.435 1.00 0.00 C HETATM 90 C76 UNL 1 0.126 -2.182 1.095 1.00 0.00 C HETATM 91 C77 UNL 1 -0.176 -2.782 2.443 1.00 0.00 C HETATM 92 C78 UNL 1 1.503 -2.379 0.588 1.00 0.00 C HETATM 93 C79 UNL 1 1.764 -1.804 -0.771 1.00 0.00 C HETATM 94 C80 UNL 1 3.214 -2.144 -1.070 1.00 0.00 C HETATM 95 C81 UNL 1 3.532 -2.917 -2.087 1.00 0.00 C HETATM 96 C82 UNL 1 2.432 -3.452 -2.938 1.00 0.00 C HETATM 97 C83 UNL 1 4.955 -3.234 -2.346 1.00 0.00 C HETATM 98 C84 UNL 1 5.428 -2.784 -3.708 1.00 0.00 C HETATM 99 C85 UNL 1 6.861 -3.169 -3.836 1.00 0.00 C HETATM 100 C86 UNL 1 7.847 -2.323 -4.048 1.00 0.00 C HETATM 101 C87 UNL 1 7.575 -0.856 -4.177 1.00 0.00 C HETATM 102 C88 UNL 1 9.247 -2.781 -4.166 1.00 0.00 C HETATM 103 C89 UNL 1 0.760 -8.536 1.657 1.00 0.00 C HETATM 104 N2 UNL 1 1.172 -9.919 1.682 1.00 0.00 N HETATM 105 C90 UNL 1 1.370 -10.604 0.454 1.00 0.00 C HETATM 106 C91 UNL 1 1.796 -12.026 0.444 1.00 0.00 C HETATM 107 O12 UNL 1 1.187 -10.011 -0.640 1.00 0.00 O HETATM 108 C92 UNL 1 1.782 -7.683 2.288 1.00 0.00 C HETATM 109 O13 UNL 1 2.156 -6.630 1.451 1.00 0.00 O HETATM 110 O14 UNL 1 3.532 -5.092 3.591 1.00 0.00 O HETATM 111 C93 UNL 1 4.718 -4.629 4.061 1.00 0.00 C HETATM 112 C94 UNL 1 5.528 -5.756 4.648 1.00 0.00 C HETATM 113 O15 UNL 1 5.804 -6.746 3.706 1.00 0.00 O HETATM 114 C95 UNL 1 4.541 -3.496 5.029 1.00 0.00 C HETATM 115 O16 UNL 1 4.214 -2.293 4.410 1.00 0.00 O HETATM 116 C96 UNL 1 5.163 -1.313 4.485 1.00 0.00 C HETATM 117 O17 UNL 1 4.748 -0.181 5.156 1.00 0.00 O HETATM 118 C97 UNL 1 5.678 0.815 5.228 1.00 0.00 C HETATM 119 C98 UNL 1 5.179 2.057 5.924 1.00 0.00 C HETATM 120 O18 UNL 1 6.152 3.052 5.973 1.00 0.00 O HETATM 121 C99 UNL 1 6.311 1.198 3.919 1.00 0.00 C HETATM 122 O19 UNL 1 7.481 1.965 4.137 1.00 0.00 O HETATM 123 CA0 UNL 1 6.753 0.022 3.087 1.00 0.00 C HETATM 124 O20 UNL 1 6.943 0.472 1.771 1.00 0.00 O HETATM 125 CA1 UNL 1 5.656 -0.993 3.081 1.00 0.00 C HETATM 126 O21 UNL 1 4.572 -0.529 2.298 1.00 0.00 O HETATM 127 CA2 UNL 1 3.653 -3.824 6.176 1.00 0.00 C HETATM 128 O22 UNL 1 4.474 -4.194 7.292 1.00 0.00 O HETATM 129 H1 UNL 1 -1.244 -5.027 7.674 1.00 0.00 H HETATM 130 H2 UNL 1 -0.506 -3.412 8.053 1.00 0.00 H HETATM 131 H3 UNL 1 -0.448 -4.706 9.282 1.00 0.00 H HETATM 132 H4 UNL 1 0.798 -3.844 5.828 1.00 0.00 H HETATM 133 H5 UNL 1 2.963 -5.800 6.641 1.00 0.00 H HETATM 134 H6 UNL 1 1.619 -4.999 4.086 1.00 0.00 H HETATM 135 H7 UNL 1 0.748 -6.236 3.398 1.00 0.00 H HETATM 136 H8 UNL 1 0.958 -9.107 4.517 1.00 0.00 H HETATM 137 H9 UNL 1 0.855 -7.460 6.245 1.00 0.00 H HETATM 138 H10 UNL 1 -0.708 -8.402 6.100 1.00 0.00 H HETATM 139 H11 UNL 1 -1.758 -6.669 5.313 1.00 0.00 H HETATM 140 H12 UNL 1 -1.179 -9.323 1.844 1.00 0.00 H HETATM 141 H13 UNL 1 -3.732 -9.590 1.524 1.00 0.00 H HETATM 142 H14 UNL 1 -3.699 -5.667 2.371 1.00 0.00 H HETATM 143 H15 UNL 1 -6.087 -5.374 -1.908 1.00 0.00 H HETATM 144 H16 UNL 1 -7.125 -5.178 -0.482 1.00 0.00 H HETATM 145 H17 UNL 1 -5.879 -3.044 -2.308 1.00 0.00 H HETATM 146 H18 UNL 1 -6.822 -2.589 -0.865 1.00 0.00 H HETATM 147 H19 UNL 1 -7.667 -4.405 -3.187 1.00 0.00 H HETATM 148 H20 UNL 1 -8.980 -5.139 -1.504 1.00 0.00 H HETATM 149 H21 UNL 1 -9.205 -3.574 -0.704 1.00 0.00 H HETATM 150 H22 UNL 1 -10.040 -3.838 -2.256 1.00 0.00 H HETATM 151 H23 UNL 1 -9.132 -2.615 -4.029 1.00 0.00 H HETATM 152 H24 UNL 1 -7.352 -2.235 -4.043 1.00 0.00 H HETATM 153 H25 UNL 1 -9.419 -1.251 -2.052 1.00 0.00 H HETATM 154 H26 UNL 1 -7.702 -0.864 -1.930 1.00 0.00 H HETATM 155 H27 UNL 1 -9.644 -0.089 -4.258 1.00 0.00 H HETATM 156 H28 UNL 1 -6.195 1.954 -2.992 1.00 0.00 H HETATM 157 H29 UNL 1 -6.235 0.203 -2.825 1.00 0.00 H HETATM 158 H30 UNL 1 -7.259 1.282 -1.721 1.00 0.00 H HETATM 159 H31 UNL 1 -7.411 2.247 -5.332 1.00 0.00 H HETATM 160 H32 UNL 1 -9.139 1.910 -5.277 1.00 0.00 H HETATM 161 H33 UNL 1 -9.509 3.599 -3.530 1.00 0.00 H HETATM 162 H34 UNL 1 -8.647 4.224 -4.944 1.00 0.00 H HETATM 163 H35 UNL 1 -6.466 4.241 -3.522 1.00 0.00 H HETATM 164 H36 UNL 1 -9.290 4.895 -0.494 1.00 0.00 H HETATM 165 H37 UNL 1 -9.577 3.415 -1.459 1.00 0.00 H HETATM 166 H38 UNL 1 -9.808 5.088 -2.186 1.00 0.00 H HETATM 167 H39 UNL 1 -5.784 5.131 -1.637 1.00 0.00 H HETATM 168 H40 UNL 1 -7.047 6.232 -0.867 1.00 0.00 H HETATM 169 H41 UNL 1 -6.435 3.384 0.123 1.00 0.00 H HETATM 170 H42 UNL 1 -7.529 4.626 0.786 1.00 0.00 H HETATM 171 H43 UNL 1 -5.600 6.193 1.163 1.00 0.00 H HETATM 172 H44 UNL 1 -4.454 2.807 0.102 1.00 0.00 H HETATM 173 H45 UNL 1 -5.318 2.502 1.708 1.00 0.00 H HETATM 174 H46 UNL 1 -3.545 2.467 1.590 1.00 0.00 H HETATM 175 H47 UNL 1 -2.461 5.027 1.625 1.00 0.00 H HETATM 176 H48 UNL 1 -3.596 6.242 2.204 1.00 0.00 H HETATM 177 H49 UNL 1 -2.823 3.717 3.736 1.00 0.00 H HETATM 178 H50 UNL 1 -4.059 4.961 4.244 1.00 0.00 H HETATM 179 H51 UNL 1 -2.221 6.682 4.055 1.00 0.00 H HETATM 180 H52 UNL 1 -0.824 3.318 3.670 1.00 0.00 H HETATM 181 H53 UNL 1 0.152 3.423 5.188 1.00 0.00 H HETATM 182 H54 UNL 1 -1.618 3.244 5.304 1.00 0.00 H HETATM 183 H55 UNL 1 0.476 5.749 6.106 1.00 0.00 H HETATM 184 H56 UNL 1 1.096 5.576 4.444 1.00 0.00 H HETATM 185 H57 UNL 1 1.229 7.818 5.107 1.00 0.00 H HETATM 186 H58 UNL 1 -0.502 8.011 5.399 1.00 0.00 H HETATM 187 H59 UNL 1 0.851 7.135 2.740 1.00 0.00 H HETATM 188 H60 UNL 1 -1.290 9.572 4.450 1.00 0.00 H HETATM 189 H61 UNL 1 -2.656 8.905 3.400 1.00 0.00 H HETATM 190 H62 UNL 1 -1.737 10.317 2.887 1.00 0.00 H HETATM 191 H63 UNL 1 -1.598 8.438 0.773 1.00 0.00 H HETATM 192 H64 UNL 1 -0.512 9.797 1.040 1.00 0.00 H HETATM 193 H65 UNL 1 0.269 8.120 -0.623 1.00 0.00 H HETATM 194 H66 UNL 1 0.423 6.902 0.736 1.00 0.00 H HETATM 195 H67 UNL 1 1.814 9.691 0.709 1.00 0.00 H HETATM 196 H68 UNL 1 3.026 6.126 2.202 1.00 0.00 H HETATM 197 H69 UNL 1 2.248 5.991 0.612 1.00 0.00 H HETATM 198 H70 UNL 1 4.020 6.207 0.740 1.00 0.00 H HETATM 199 H71 UNL 1 4.555 8.652 2.290 1.00 0.00 H HETATM 200 H72 UNL 1 3.831 9.913 1.283 1.00 0.00 H HETATM 201 H73 UNL 1 6.074 9.237 0.507 1.00 0.00 H HETATM 202 H74 UNL 1 5.607 7.533 0.595 1.00 0.00 H HETATM 203 H75 UNL 1 4.112 7.682 -1.365 1.00 0.00 H HETATM 204 H76 UNL 1 6.336 10.960 -2.696 1.00 0.00 H HETATM 205 H77 UNL 1 5.271 11.427 -1.358 1.00 0.00 H HETATM 206 H78 UNL 1 6.699 10.325 -1.095 1.00 0.00 H HETATM 207 H79 UNL 1 3.733 10.052 -3.622 1.00 0.00 H HETATM 208 H80 UNL 1 5.262 9.300 -4.147 1.00 0.00 H HETATM 209 H81 UNL 1 4.351 7.100 -3.312 1.00 0.00 H HETATM 210 H82 UNL 1 2.835 7.886 -2.806 1.00 0.00 H HETATM 211 H83 UNL 1 3.626 7.776 -5.789 1.00 0.00 H HETATM 212 H84 UNL 1 0.858 8.106 -3.241 1.00 0.00 H HETATM 213 H85 UNL 1 -0.009 6.723 -3.929 1.00 0.00 H HETATM 214 H86 UNL 1 1.523 6.409 -3.078 1.00 0.00 H HETATM 215 H87 UNL 1 0.185 7.628 -6.362 1.00 0.00 H HETATM 216 H88 UNL 1 1.790 7.272 -7.122 1.00 0.00 H HETATM 217 H89 UNL 1 0.192 5.273 -5.413 1.00 0.00 H HETATM 218 H90 UNL 1 0.133 5.274 -7.183 1.00 0.00 H HETATM 219 H91 UNL 1 2.763 4.957 -7.182 1.00 0.00 H HETATM 220 H92 UNL 1 0.500 3.472 -4.591 1.00 0.00 H HETATM 221 H93 UNL 1 1.859 2.454 -3.988 1.00 0.00 H HETATM 222 H94 UNL 1 1.774 4.120 -3.420 1.00 0.00 H HETATM 223 H95 UNL 1 4.303 3.678 -6.501 1.00 0.00 H HETATM 224 H96 UNL 1 4.367 3.502 -4.719 1.00 0.00 H HETATM 225 H97 UNL 1 3.491 1.239 -4.817 1.00 0.00 H HETATM 226 H98 UNL 1 4.843 1.401 -5.998 1.00 0.00 H HETATM 227 H99 UNL 1 3.022 1.682 -7.899 1.00 0.00 H HETATM 228 HA0 UNL 1 1.640 -1.417 -5.451 1.00 0.00 H HETATM 229 HA1 UNL 1 1.678 0.200 -4.594 1.00 0.00 H HETATM 230 HA2 UNL 1 3.200 -0.685 -5.139 1.00 0.00 H HETATM 231 HA3 UNL 1 1.517 0.223 -8.761 1.00 0.00 H HETATM 232 HA4 UNL 1 1.560 -1.435 -8.035 1.00 0.00 H HETATM 233 HA5 UNL 1 -0.575 0.739 -7.625 1.00 0.00 H HETATM 234 HA6 UNL 1 -0.649 -0.861 -8.407 1.00 0.00 H HETATM 235 HA7 UNL 1 -0.440 -2.081 -6.322 1.00 0.00 H HETATM 236 HA8 UNL 1 -1.490 1.619 -4.513 1.00 0.00 H HETATM 237 HA9 UNL 1 -0.221 1.559 -5.805 1.00 0.00 H HETATM 238 HB0 UNL 1 -1.939 1.302 -6.208 1.00 0.00 H HETATM 239 HB1 UNL 1 -0.726 -0.771 -3.179 1.00 0.00 H HETATM 240 HB2 UNL 1 -1.145 -2.156 -4.180 1.00 0.00 H HETATM 241 HB3 UNL 1 -3.086 0.071 -3.410 1.00 0.00 H HETATM 242 HB4 UNL 1 -3.436 -1.452 -4.376 1.00 0.00 H HETATM 243 HB5 UNL 1 -2.691 -2.800 -2.331 1.00 0.00 H HETATM 244 HB6 UNL 1 -3.249 0.685 0.007 1.00 0.00 H HETATM 245 HB7 UNL 1 -2.846 0.933 -1.693 1.00 0.00 H HETATM 246 HB8 UNL 1 -4.557 0.436 -1.140 1.00 0.00 H HETATM 247 HB9 UNL 1 -4.241 -1.955 0.547 1.00 0.00 H HETATM 248 HC0 UNL 1 -2.952 -3.022 -0.195 1.00 0.00 H HETATM 249 HC1 UNL 1 -2.241 -2.028 1.999 1.00 0.00 H HETATM 250 HC2 UNL 1 -2.357 -0.401 1.342 1.00 0.00 H HETATM 251 HC3 UNL 1 -0.592 -1.119 -0.526 1.00 0.00 H HETATM 252 HC4 UNL 1 -0.565 -1.914 3.058 1.00 0.00 H HETATM 253 HC5 UNL 1 -0.955 -3.541 2.413 1.00 0.00 H HETATM 254 HC6 UNL 1 0.756 -3.172 2.868 1.00 0.00 H HETATM 255 HC7 UNL 1 1.757 -3.460 0.562 1.00 0.00 H HETATM 256 HC8 UNL 1 2.179 -1.815 1.298 1.00 0.00 H HETATM 257 HC9 UNL 1 1.096 -2.212 -1.549 1.00 0.00 H HETATM 258 HD0 UNL 1 1.736 -0.688 -0.769 1.00 0.00 H HETATM 259 HD1 UNL 1 3.938 -1.704 -0.392 1.00 0.00 H HETATM 260 HD2 UNL 1 1.897 -2.623 -3.408 1.00 0.00 H HETATM 261 HD3 UNL 1 2.903 -4.065 -3.733 1.00 0.00 H HETATM 262 HD4 UNL 1 1.771 -4.105 -2.327 1.00 0.00 H HETATM 263 HD5 UNL 1 5.593 -2.736 -1.595 1.00 0.00 H HETATM 264 HD6 UNL 1 5.109 -4.347 -2.326 1.00 0.00 H HETATM 265 HD7 UNL 1 4.890 -3.354 -4.511 1.00 0.00 H HETATM 266 HD8 UNL 1 5.259 -1.719 -3.901 1.00 0.00 H HETATM 267 HD9 UNL 1 7.112 -4.226 -3.748 1.00 0.00 H HETATM 268 HE0 UNL 1 7.120 -0.672 -5.175 1.00 0.00 H HETATM 269 HE1 UNL 1 8.516 -0.280 -4.046 1.00 0.00 H HETATM 270 HE2 UNL 1 6.867 -0.588 -3.375 1.00 0.00 H HETATM 271 HE3 UNL 1 9.479 -3.102 -5.223 1.00 0.00 H HETATM 272 HE4 UNL 1 9.437 -3.686 -3.557 1.00 0.00 H HETATM 273 HE5 UNL 1 9.952 -1.969 -3.891 1.00 0.00 H HETATM 274 HE6 UNL 1 0.680 -8.240 0.567 1.00 0.00 H HETATM 275 HE7 UNL 1 1.334 -10.442 2.584 1.00 0.00 H HETATM 276 HE8 UNL 1 2.905 -12.026 0.522 1.00 0.00 H HETATM 277 HE9 UNL 1 1.535 -12.461 -0.529 1.00 0.00 H HETATM 278 HF0 UNL 1 1.342 -12.569 1.306 1.00 0.00 H HETATM 279 HF1 UNL 1 2.748 -8.223 2.510 1.00 0.00 H HETATM 280 HF2 UNL 1 1.527 -6.589 0.668 1.00 0.00 H HETATM 281 HF3 UNL 1 5.297 -4.241 3.200 1.00 0.00 H HETATM 282 HF4 UNL 1 6.538 -5.389 4.986 1.00 0.00 H HETATM 283 HF5 UNL 1 5.008 -6.271 5.488 1.00 0.00 H HETATM 284 HF6 UNL 1 6.218 -7.512 4.185 1.00 0.00 H HETATM 285 HF7 UNL 1 5.578 -3.312 5.448 1.00 0.00 H HETATM 286 HF8 UNL 1 6.042 -1.696 5.040 1.00 0.00 H HETATM 287 HF9 UNL 1 6.521 0.435 5.877 1.00 0.00 H HETATM 288 HG0 UNL 1 4.924 1.844 7.006 1.00 0.00 H HETATM 289 HG1 UNL 1 4.280 2.473 5.480 1.00 0.00 H HETATM 290 HG2 UNL 1 5.948 3.814 5.368 1.00 0.00 H HETATM 291 HG3 UNL 1 5.645 1.821 3.303 1.00 0.00 H HETATM 292 HG4 UNL 1 7.936 1.998 3.249 1.00 0.00 H HETATM 293 HG5 UNL 1 7.717 -0.399 3.407 1.00 0.00 H HETATM 294 HG6 UNL 1 6.325 1.247 1.627 1.00 0.00 H HETATM 295 HG7 UNL 1 6.022 -1.902 2.568 1.00 0.00 H HETATM 296 HG8 UNL 1 4.958 -0.313 1.419 1.00 0.00 H HETATM 297 HG9 UNL 1 3.061 -2.921 6.509 1.00 0.00 H HETATM 298 HH0 UNL 1 3.940 -4.061 8.100 1.00 0.00 H CONECT 1 2 129 130 131 CONECT 2 3 3 4 CONECT 4 5 132 CONECT 5 6 127 133 CONECT 6 7 110 134 CONECT 7 8 CONECT 8 9 108 135 CONECT 9 10 12 136 CONECT 10 11 137 138 CONECT 11 139 CONECT 12 13 CONECT 13 14 103 140 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 141 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 142 CONECT 22 23 CONECT 23 24 143 144 CONECT 24 25 145 146 CONECT 25 26 27 147 CONECT 26 148 149 150 CONECT 27 28 151 152 CONECT 28 29 153 154 CONECT 29 30 30 155 CONECT 30 31 32 CONECT 31 156 157 158 CONECT 32 33 159 160 CONECT 33 34 161 162 CONECT 34 35 35 163 CONECT 35 36 37 CONECT 36 164 165 166 CONECT 37 38 167 168 CONECT 38 39 169 170 CONECT 39 40 40 171 CONECT 40 41 42 CONECT 41 172 173 174 CONECT 42 43 175 176 CONECT 43 44 177 178 CONECT 44 45 45 179 CONECT 45 46 47 CONECT 46 180 181 182 CONECT 47 48 183 184 CONECT 48 49 185 186 CONECT 49 50 50 187 CONECT 50 51 52 CONECT 51 188 189 190 CONECT 52 53 191 192 CONECT 53 54 193 194 CONECT 54 55 55 195 CONECT 55 56 57 CONECT 56 196 197 198 CONECT 57 58 199 200 CONECT 58 59 201 202 CONECT 59 60 60 203 CONECT 60 61 62 CONECT 61 204 205 206 CONECT 62 63 207 208 CONECT 63 64 209 210 CONECT 64 65 65 211 CONECT 65 66 67 CONECT 66 212 213 214 CONECT 67 68 215 216 CONECT 68 69 217 218 CONECT 69 70 70 219 CONECT 70 71 72 CONECT 71 220 221 222 CONECT 72 73 223 224 CONECT 73 74 225 226 CONECT 74 75 75 227 CONECT 75 76 77 CONECT 76 228 229 230 CONECT 77 78 231 232 CONECT 78 79 233 234 CONECT 79 80 80 235 CONECT 80 81 82 CONECT 81 236 237 238 CONECT 82 83 239 240 CONECT 83 84 241 242 CONECT 84 85 85 243 CONECT 85 86 87 CONECT 86 244 245 246 CONECT 87 88 247 248 CONECT 88 89 249 250 CONECT 89 90 90 251 CONECT 90 91 92 CONECT 91 252 253 254 CONECT 92 93 255 256 CONECT 93 94 257 258 CONECT 94 95 95 259 CONECT 95 96 97 CONECT 96 260 261 262 CONECT 97 98 263 264 CONECT 98 99 265 266 CONECT 99 100 100 267 CONECT 100 101 102 CONECT 101 268 269 270 CONECT 102 271 272 273 CONECT 103 104 108 274 CONECT 104 105 275 CONECT 105 106 107 107 CONECT 106 276 277 278 CONECT 108 109 279 CONECT 109 280 CONECT 110 111 CONECT 111 112 114 281 CONECT 112 113 282 283 CONECT 113 284 CONECT 114 115 127 285 CONECT 115 116 CONECT 116 117 125 286 CONECT 117 118 CONECT 118 119 121 287 CONECT 119 120 288 289 CONECT 120 290 CONECT 121 122 123 291 CONECT 122 292 CONECT 123 124 125 293 CONECT 124 294 CONECT 125 126 295 CONECT 126 296 CONECT 127 128 297 CONECT 128 298 END SMILES for #<Metabolite:0x00007fece05f34d8>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fece05f34d8>InChI=1S/C102H170N2O22P2/c1-70(2)35-20-36-71(3)37-21-38-72(4)39-22-40-73(5)41-23-42-74(6)43-24-44-75(7)45-25-46-76(8)47-26-48-77(9)49-27-50-78(10)51-28-52-79(11)53-29-54-80(12)55-30-56-81(13)57-31-58-82(14)59-32-60-83(15)61-33-62-84(16)63-34-64-85(17)65-66-119-127(115,116)126-128(117,118)125-101-92(104-87(19)109)95(112)98(90(69-107)122-101)123-100-91(103-86(18)108)94(111)99(89(68-106)121-100)124-102-97(114)96(113)93(110)88(67-105)120-102/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,85,88-102,105-107,110-114H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-69H2,1-19H3,(H,103,108)(H,104,109)(H,115,116)(H,117,118)/b71-37+,72-39+,73-41+,74-43+,75-45+,76-47+,77-49+,78-51+,79-53+,80-55+,81-57+,82-59+,83-61+,84-63+/t85?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98-,99-,100+,101+,102+/m1/s1 3D Structure for #<Metabolite:0x00007fece05f34d8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C102H170N2O22P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1838.3889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1837.172048158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H170N2O22P2/c1-70(2)35-20-36-71(3)37-21-38-72(4)39-22-40-73(5)41-23-42-74(6)43-24-44-75(7)45-25-46-76(8)47-26-48-77(9)49-27-50-78(10)51-28-52-79(11)53-29-54-80(12)55-30-56-81(13)57-31-58-82(14)59-32-60-83(15)61-33-62-84(16)63-34-64-85(17)65-66-119-127(115,116)126-128(117,118)125-101-92(104-87(19)109)95(112)98(90(69-107)122-101)123-100-91(103-86(18)108)94(111)99(89(68-106)121-100)124-102-97(114)96(113)93(110)88(67-105)120-102/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,85,88-102,105-107,110-114H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-69H2,1-19H3,(H,103,108)(H,104,109)(H,115,116)(H,117,118)/b71-37+,72-39+,73-41+,74-43+,75-45+,76-47+,77-49+,78-51+,79-53+,80-55+,81-57+,82-59+,83-61+,84-63+/t85?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98-,99-,100+,101+,102+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WFPHPSFEEKVIHM-OXIGOQSHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032423 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | ALPHA-D-MANNOSYLCHITOBIO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481395 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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