Showing metabocard for (N-Acetylglucosaminyl)2-diphosphodolichol (MMDBc0047832)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047832 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (N-Acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (N-Acetylglucosaminyl)2-diphosphodolichol is a lipid-linked disaccharide that is an intermediate in dolichyl-diphosphooligosaccharide biosynthesis. The dolichyl-diphosphooligosaccharide biosynthesis pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of glycosylation. The genetic analysis of this pathway in a model organism, the budding yeast Saccharomyces cerevisiae, has helped to elucidate the molecular basis of these disorders. Humanization of the N-glycosylation pathway in yeast may allow production of therapeutically useful glycoproteins. Humanization is necessary because N-glycosylation in yeast is of the high-mannose type, which would create a shorter glycoprotein half-life in humans. In this biosynthetic pathway, N-Acetylglucosaminyl)2-diphosphodolichol is a substrate for Chitobiosyldiphosphodolichol α-mannosyltransferase and formed from the enzymatic glycosylation of N-Acetylglucosaminyl-diphosphodolichol. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fa4d9ac2878>
Mrv0541 02241203462D
117118 0 0 1 0 999 V2000
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M END
3D MOL for #<Metabolite:0x00007fa4d9ac2878>HMDB0012126
RDKit 3D
(N-Acetylglucosaminyl)2-diphosphodolichol
277278 0 0 0 0 0 0 0 0999 V2000
2.8352 6.4104 8.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fa4d9ac2878>
Mrv0541 02241203462D
117118 0 0 1 0 999 V2000
10.4627 -15.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1728 -14.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7320 -20.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3959 -18.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3063 -14.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0339 -15.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 -14.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.2850 -13.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.5904 -13.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.8576 -13.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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48.2467 -12.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.4302 -13.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.1398 -13.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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51.1014 -12.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8726 -13.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7357 -13.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0028 -13.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3082 -13.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3919 -12.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5754 -13.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0110 -13.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3165 -14.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5836 -13.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8891 -14.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9727 -13.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1562 -13.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8658 -13.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1712 -14.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4384 -13.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7439 -14.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8275 -12.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7206 -13.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0260 -14.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2932 -13.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5987 -14.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6823 -12.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8809 -13.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1480 -13.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4534 -13.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5371 -12.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4617 -14.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7289 -14.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0343 -14.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1180 -13.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3014 -14.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6069 -14.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8741 -14.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1795 -14.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2632 -13.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4467 -14.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8823 -14.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1878 -15.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4549 -14.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7603 -15.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8440 -13.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0275 -14.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7371 -14.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0425 -14.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3097 -14.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6152 -15.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6988 -13.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5919 -14.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8973 -14.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1645 -14.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4700 -14.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5536 -13.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7521 -14.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0193 -14.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3247 -14.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4084 -13.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3330 -15.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6002 -14.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9056 -15.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9893 -13.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
4 10 1 1 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
16 10 1 6 0 0 0
8 17 1 1 0 0 0
18 17 1 0 0 0 0
9 19 1 6 0 0 0
7 20 1 1 0 0 0
5 21 1 6 0 0 0
14 22 1 1 0 0 0
12 23 1 6 0 0 0
11 24 1 1 0 0 0
15 25 1 1 0 0 0
26 25 1 0 0 0 0
27 21 1 0 0 0 0
28 27 1 0 0 0 0
29 27 2 0 0 0 0
30 23 1 0 0 0 0
31 30 1 0 0 0 0
32 30 2 0 0 0 0
34 33 2 0 0 0 0
35 33 1 0 0 0 0
36 33 1 0 0 0 0
24 33 1 0 0 0 0
38 37 2 0 0 0 0
39 37 1 0 0 0 0
40 37 1 0 0 0 0
36 37 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 43 1 0 0 0 0
46 45 1 0 0 0 0
1 46 1 0 0 0 0
48 47 2 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 47 1 0 0 0 0
52 50 1 0 0 0 0
54 53 2 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 53 1 0 0 0 0
47 56 1 0 0 0 0
53 58 1 0 0 0 0
59 52 2 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 52 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
69 67 1 0 0 0 0
71 70 2 0 0 0 0
72 71 1 0 0 0 0
73 72 1 0 0 0 0
74 70 1 0 0 0 0
64 73 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
70 78 1 0 0 0 0
80 63 2 0 0 0 0
81 80 1 0 0 0 0
82 81 1 0 0 0 0
83 63 1 0 0 0 0
75 82 1 0 0 0 0
84 69 2 0 0 0 0
85 84 1 0 0 0 0
86 85 1 0 0 0 0
87 69 1 0 0 0 0
88 86 1 0 0 0 0
89 88 2 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 88 1 0 0 0 0
93 91 1 0 0 0 0
95 94 2 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 94 1 0 0 0 0
99 97 1 0 0 0 0
101100 2 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104100 1 0 0 0 0
94103 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
100108 1 0 0 0 0
110 93 2 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113 93 1 0 0 0 0
105112 1 0 0 0 0
114 99 2 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117 99 1 0 0 0 0
2116 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047832
> <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)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](NC(C)=O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+/m1/s1
> <INCHI_KEY>
AGKFOAYTTMSUFA-AYIKJQCISA-N
> <FORMULA>
C96H160N2O17P2
> <MOLECULAR_WEIGHT>
1676.2483
> <EXACT_MASS>
1675.119224728
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
203.06692308115407
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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-4,5-dihydroxy-6-(hydroxymethyl)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>
8.40
> <JCHEM_LOGP>
21.05978319733334
> <ALOGPS_LOGS>
-6.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817375107944
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953208041847
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813431279973566
> <JCHEM_POLAR_SURFACE_AREA>
289.33
> <JCHEM_REFRACTIVITY>
492.22859999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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:0x00007fa4d9ac2878>HMDB0012126
RDKit 3D
(N-Acetylglucosaminyl)2-diphosphodolichol
277278 0 0 0 0 0 0 0 0999 V2000
2.8352 6.4104 8.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 7.0074 7.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 6.6701 6.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 7.8984 6.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 8.4942 5.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4935 8.0060 4.2215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8068 8.3723 2.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 7.3330 2.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4300 7.4349 1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2239 6.1473 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 5.7516 3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5309 7.8708 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 7.2550 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 6.4224 -1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 6.9203 -3.1588 P 0 0 0 0 0 5 0 0 0 0 0 0
4.5983 7.9711 -3.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 5.6183 -4.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 7.5287 -3.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 8.6935 -4.9141 P 0 0 0 0 0 5 0 0 0 0 0 0
1.2717 9.8572 -4.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 9.2711 -5.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 7.9464 -6.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 7.1473 -6.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 6.3959 -7.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 5.5778 -7.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 6.5392 -6.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 4.7097 -8.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 3.6760 -8.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 2.8341 -7.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 1.5342 -7.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 0.8089 -8.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 0.8624 -6.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -0.3082 -6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -0.7750 -5.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -0.9318 -5.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2064 -0.6464 -6.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 -1.2630 -4.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 -2.5745 -4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 -2.6511 -2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6023 -2.8474 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -3.0162 -3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2164 -2.8172 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 -4.0620 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9610 -5.2174 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2121 -6.3680 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 -6.4348 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -7.5515 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7718 -8.1463 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 -7.3055 -2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -7.6687 -3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -8.9168 -2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -6.8863 -3.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -6.2273 -3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -7.1048 -2.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 -6.7465 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -5.4631 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8932 -7.5764 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2564 -6.9280 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 -7.7544 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -7.2330 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 -5.7386 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 -7.9975 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 -7.6010 3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -7.4262 4.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 -7.5606 4.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -8.0100 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 -7.2466 5.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -6.1121 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -4.9029 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -4.2230 4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 -4.6010 3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -3.0975 3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -2.9097 4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -1.8478 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -0.8420 4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -0.7448 5.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6184 0.1556 3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 1.5745 3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 1.9947 3.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 2.7468 3.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 3.1475 5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 3.2513 3.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 2.8469 4.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 1.4079 4.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 1.0275 4.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 2.1355 5.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -0.3750 4.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -0.6345 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 -0.3755 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 -1.2825 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.5967 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -0.9836 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -1.8573 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -1.8388 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 -1.5423 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -1.2442 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -1.4886 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.1208 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4193 -0.1779 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3204 0.0424 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 0.3517 -3.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 -0.0149 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 6.5078 -0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5582 6.4556 -1.2416 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 5.2114 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 5.0392 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 4.1306 -1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 7.3037 0.9470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1735 6.6124 1.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 8.4411 4.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 9.7579 4.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8718 10.3672 3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 9.7422 3.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 10.5918 4.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0452 11.7116 5.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5608 9.9799 5.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6291 10.3892 4.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 6.0702 8.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 7.1946 9.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 5.5296 8.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 8.1350 7.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 8.0995 4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 6.8818 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 6.3554 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 8.2071 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 5.3504 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 6.3435 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 5.8225 3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 8.0745 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 4.8593 -3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for #<Metabolite:0x00007fa4d9ac2878>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 C UNK 0 19.530 -28.599 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.856 -27.815 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.839 -26.275 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.807 -36.404 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.100 -37.772 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 4.975 -35.107 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 3.561 -37.843 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.437 -35.179 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.730 -36.547 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 7.345 -36.332 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.059 -36.173 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.350 -37.540 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.228 -34.875 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 9.812 -37.611 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.690 -34.946 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.982 -36.314 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.606 -33.883 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 3.313 -32.515 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 1.192 -36.619 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 2.855 -39.212 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 5.931 -39.068 0.000 0.00 0.00 N+0 HETATM 22 O UNK 0 9.104 -38.978 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 12.181 -38.837 0.000 0.00 0.00 N+0 HETATM 24 O UNK 0 13.506 -36.157 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 8.860 -33.649 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 9.568 -32.282 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.224 -40.436 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.055 -41.733 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 3.686 -40.508 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 11.473 -40.205 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.303 -41.502 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 9.934 -40.275 0.000 0.00 0.00 O+0 HETATM 33 P UNK 0 14.262 -34.815 0.000 0.00 0.00 P+0 HETATM 34 O UNK 0 15.603 -35.571 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 15.017 -33.474 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 12.920 -34.060 0.000 0.00 0.00 O+0 HETATM 37 P UNK 0 12.903 -32.520 0.000 0.00 0.00 P+0 HETATM 38 O UNK 0 11.364 -32.536 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 14.443 -32.503 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 12.887 -30.980 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 14.212 -30.196 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.196 -28.656 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.521 -27.872 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.505 -26.332 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.863 -28.627 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 18.189 -27.843 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 90.132 -24.596 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 88.835 -25.427 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 87.468 -24.720 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 86.171 -25.551 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 90.061 -23.057 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 84.803 -24.843 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 95.461 -24.348 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 94.164 -25.179 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 92.796 -24.472 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 91.500 -25.303 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 95.389 -22.810 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 96.829 -25.055 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 83.507 -25.675 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 82.139 -24.967 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 80.842 -25.798 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 84.732 -23.305 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 79.474 -25.091 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 63.487 -25.834 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 62.191 -26.665 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 60.823 -25.958 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 59.526 -26.789 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 63.416 -24.295 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 58.158 -26.081 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 68.816 -25.586 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 67.520 -26.417 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 66.152 -25.710 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 64.855 -26.541 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 68.745 -24.048 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 74.145 -25.339 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 72.849 -26.170 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 71.481 -25.462 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 70.184 -26.293 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 74.074 -23.800 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 78.178 -25.922 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 76.810 -25.215 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 75.513 -26.046 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 79.403 -23.553 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 56.862 -26.912 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 55.494 -26.205 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 54.197 -27.036 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 58.087 -24.543 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 52.829 -26.329 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 51.533 -27.160 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 50.165 -26.453 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 48.868 -27.284 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 52.758 -24.791 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 47.501 -26.577 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 31.514 -27.320 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 30.217 -28.151 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 28.849 -27.443 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 27.553 -28.274 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 31.442 -25.781 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 26.185 -27.567 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 36.843 -27.072 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 35.546 -27.903 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 34.178 -27.196 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 32.882 -28.027 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.771 -25.534 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 42.172 -26.824 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 40.875 -27.655 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 39.507 -26.948 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 38.211 -27.779 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 42.100 -25.286 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 46.204 -27.408 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 44.836 -26.700 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 43.539 -27.532 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 47.429 -25.038 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 24.888 -28.398 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 23.520 -27.691 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 22.224 -28.522 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 26.113 -26.029 0.000 0.00 0.00 C+0 CONECT 1 2 46 CONECT 2 1 3 116 CONECT 3 2 CONECT 4 5 6 10 CONECT 5 4 7 21 CONECT 6 4 8 CONECT 7 5 9 20 CONECT 8 6 9 17 CONECT 9 7 8 19 CONECT 10 4 16 CONECT 11 12 13 24 CONECT 12 11 14 23 CONECT 13 11 15 CONECT 14 12 16 22 CONECT 15 13 16 25 CONECT 16 14 15 10 CONECT 17 8 18 CONECT 18 17 CONECT 19 9 CONECT 20 7 CONECT 21 5 27 CONECT 22 14 CONECT 23 12 30 CONECT 24 11 33 CONECT 25 15 26 CONECT 26 25 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 23 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 34 35 36 24 CONECT 34 33 CONECT 35 33 CONECT 36 33 37 CONECT 37 38 39 40 36 CONECT 38 37 CONECT 39 37 CONECT 40 37 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 1 CONECT 47 48 51 56 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 52 CONECT 51 47 CONECT 52 50 59 62 CONECT 53 54 57 58 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 47 CONECT 57 53 CONECT 58 53 CONECT 59 52 60 CONECT 60 59 61 CONECT 61 60 63 CONECT 62 52 CONECT 63 61 80 83 CONECT 64 65 68 73 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 69 CONECT 68 64 CONECT 69 67 84 87 CONECT 70 71 74 78 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 64 CONECT 74 70 CONECT 75 76 79 82 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 70 CONECT 79 75 CONECT 80 63 81 CONECT 81 80 82 CONECT 82 81 75 CONECT 83 63 CONECT 84 69 85 CONECT 85 84 86 CONECT 86 85 88 CONECT 87 69 CONECT 88 86 89 92 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 93 CONECT 92 88 CONECT 93 91 110 113 CONECT 94 95 98 103 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 99 CONECT 98 94 CONECT 99 97 114 117 CONECT 100 101 104 108 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 94 CONECT 104 100 CONECT 105 106 109 112 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 100 CONECT 109 105 CONECT 110 93 111 CONECT 111 110 112 CONECT 112 111 105 CONECT 113 93 CONECT 114 99 115 CONECT 115 114 116 CONECT 116 115 2 CONECT 117 99 MASTER 0 0 0 0 0 0 0 0 117 0 236 0 END 3D PDB for #<Metabolite:0x00007fa4d9ac2878>COMPND HMDB0012126 HETATM 1 C1 UNL 1 2.835 6.410 8.470 1.00 0.00 C HETATM 2 C2 UNL 1 3.125 7.007 7.145 1.00 0.00 C HETATM 3 O1 UNL 1 4.224 6.670 6.607 1.00 0.00 O HETATM 4 N1 UNL 1 2.220 7.898 6.532 1.00 0.00 N HETATM 5 C3 UNL 1 2.483 8.494 5.243 1.00 0.00 C HETATM 6 C4 UNL 1 1.494 8.006 4.222 1.00 0.00 C HETATM 7 O2 UNL 1 1.807 8.372 2.939 1.00 0.00 O HETATM 8 C5 UNL 1 2.021 7.333 2.055 1.00 0.00 C HETATM 9 C6 UNL 1 3.430 7.435 1.524 1.00 0.00 C HETATM 10 C7 UNL 1 4.224 6.147 1.784 1.00 0.00 C HETATM 11 O3 UNL 1 4.077 5.752 3.109 1.00 0.00 O HETATM 12 O4 UNL 1 3.531 7.871 0.231 1.00 0.00 O HETATM 13 C8 UNL 1 2.774 7.255 -0.716 1.00 0.00 C HETATM 14 O5 UNL 1 3.486 6.422 -1.567 1.00 0.00 O HETATM 15 P1 UNL 1 3.492 6.920 -3.159 1.00 0.00 P HETATM 16 O6 UNL 1 4.598 7.971 -3.290 1.00 0.00 O HETATM 17 O7 UNL 1 3.951 5.618 -4.171 1.00 0.00 O HETATM 18 O8 UNL 1 2.034 7.529 -3.708 1.00 0.00 O HETATM 19 P2 UNL 1 2.202 8.694 -4.914 1.00 0.00 P HETATM 20 O9 UNL 1 1.272 9.857 -4.716 1.00 0.00 O HETATM 21 O10 UNL 1 3.775 9.271 -5.038 1.00 0.00 O HETATM 22 O11 UNL 1 1.825 7.946 -6.403 1.00 0.00 O HETATM 23 C9 UNL 1 0.725 7.147 -6.172 1.00 0.00 C HETATM 24 C10 UNL 1 0.264 6.396 -7.424 1.00 0.00 C HETATM 25 C11 UNL 1 -0.911 5.578 -7.014 1.00 0.00 C HETATM 26 C12 UNL 1 -1.996 6.539 -6.505 1.00 0.00 C HETATM 27 C13 UNL 1 -1.530 4.710 -8.044 1.00 0.00 C HETATM 28 C14 UNL 1 -0.583 3.676 -8.634 1.00 0.00 C HETATM 29 C15 UNL 1 0.007 2.834 -7.600 1.00 0.00 C HETATM 30 C16 UNL 1 -0.228 1.534 -7.462 1.00 0.00 C HETATM 31 C17 UNL 1 -1.138 0.809 -8.376 1.00 0.00 C HETATM 32 C18 UNL 1 0.485 0.862 -6.353 1.00 0.00 C HETATM 33 C19 UNL 1 1.364 -0.308 -6.791 1.00 0.00 C HETATM 34 C20 UNL 1 2.067 -0.775 -5.539 1.00 0.00 C HETATM 35 C21 UNL 1 3.367 -0.932 -5.442 1.00 0.00 C HETATM 36 C22 UNL 1 4.206 -0.646 -6.642 1.00 0.00 C HETATM 37 C23 UNL 1 3.993 -1.263 -4.173 1.00 0.00 C HETATM 38 C24 UNL 1 4.725 -2.574 -4.084 1.00 0.00 C HETATM 39 C25 UNL 1 5.328 -2.651 -2.696 1.00 0.00 C HETATM 40 C26 UNL 1 6.602 -2.847 -2.469 1.00 0.00 C HETATM 41 C27 UNL 1 7.515 -3.016 -3.646 1.00 0.00 C HETATM 42 C28 UNL 1 7.216 -2.817 -1.131 1.00 0.00 C HETATM 43 C29 UNL 1 7.869 -4.062 -0.654 1.00 0.00 C HETATM 44 C30 UNL 1 6.961 -5.217 -0.492 1.00 0.00 C HETATM 45 C31 UNL 1 7.212 -6.368 -1.074 1.00 0.00 C HETATM 46 C32 UNL 1 8.462 -6.435 -1.912 1.00 0.00 C HETATM 47 C33 UNL 1 6.351 -7.551 -0.890 1.00 0.00 C HETATM 48 C34 UNL 1 5.772 -8.146 -2.110 1.00 0.00 C HETATM 49 C35 UNL 1 4.882 -7.305 -2.914 1.00 0.00 C HETATM 50 C36 UNL 1 3.587 -7.669 -3.076 1.00 0.00 C HETATM 51 C37 UNL 1 3.161 -8.917 -2.399 1.00 0.00 C HETATM 52 C38 UNL 1 2.729 -6.886 -3.945 1.00 0.00 C HETATM 53 C39 UNL 1 1.526 -6.227 -3.389 1.00 0.00 C HETATM 54 C40 UNL 1 0.538 -7.105 -2.739 1.00 0.00 C HETATM 55 C41 UNL 1 0.039 -6.747 -1.552 1.00 0.00 C HETATM 56 C42 UNL 1 0.483 -5.463 -0.911 1.00 0.00 C HETATM 57 C43 UNL 1 -0.893 -7.576 -0.772 1.00 0.00 C HETATM 58 C44 UNL 1 -2.256 -6.928 -0.629 1.00 0.00 C HETATM 59 C45 UNL 1 -3.140 -7.754 0.238 1.00 0.00 C HETATM 60 C46 UNL 1 -4.091 -7.233 1.022 1.00 0.00 C HETATM 61 C47 UNL 1 -4.232 -5.739 0.979 1.00 0.00 C HETATM 62 C48 UNL 1 -4.919 -7.998 1.942 1.00 0.00 C HETATM 63 C49 UNL 1 -5.055 -7.601 3.330 1.00 0.00 C HETATM 64 C50 UNL 1 -4.090 -7.426 4.353 1.00 0.00 C HETATM 65 C51 UNL 1 -2.794 -7.561 4.477 1.00 0.00 C HETATM 66 C52 UNL 1 -1.988 -8.010 3.326 1.00 0.00 C HETATM 67 C53 UNL 1 -2.123 -7.247 5.799 1.00 0.00 C HETATM 68 C54 UNL 1 -1.125 -6.112 5.673 1.00 0.00 C HETATM 69 C55 UNL 1 -1.815 -4.903 5.120 1.00 0.00 C HETATM 70 C56 UNL 1 -1.336 -4.223 4.110 1.00 0.00 C HETATM 71 C57 UNL 1 -0.069 -4.601 3.451 1.00 0.00 C HETATM 72 C58 UNL 1 -2.109 -3.098 3.533 1.00 0.00 C HETATM 73 C59 UNL 1 -3.432 -2.910 4.199 1.00 0.00 C HETATM 74 C60 UNL 1 -4.214 -1.848 3.541 1.00 0.00 C HETATM 75 C61 UNL 1 -4.818 -0.842 4.152 1.00 0.00 C HETATM 76 C62 UNL 1 -4.710 -0.745 5.644 1.00 0.00 C HETATM 77 C63 UNL 1 -5.618 0.156 3.443 1.00 0.00 C HETATM 78 C64 UNL 1 -5.290 1.574 3.575 1.00 0.00 C HETATM 79 C65 UNL 1 -3.928 1.995 3.179 1.00 0.00 C HETATM 80 C66 UNL 1 -3.183 2.747 3.955 1.00 0.00 C HETATM 81 C67 UNL 1 -3.814 3.148 5.280 1.00 0.00 C HETATM 82 C68 UNL 1 -1.837 3.251 3.615 1.00 0.00 C HETATM 83 C69 UNL 1 -0.788 2.847 4.582 1.00 0.00 C HETATM 84 C70 UNL 1 -0.456 1.408 4.649 1.00 0.00 C HETATM 85 C71 UNL 1 0.813 1.028 4.863 1.00 0.00 C HETATM 86 C72 UNL 1 1.808 2.136 5.027 1.00 0.00 C HETATM 87 C73 UNL 1 1.272 -0.375 4.874 1.00 0.00 C HETATM 88 C74 UNL 1 2.395 -0.634 3.946 1.00 0.00 C HETATM 89 C75 UNL 1 2.214 -0.376 2.517 1.00 0.00 C HETATM 90 C76 UNL 1 2.505 -1.282 1.579 1.00 0.00 C HETATM 91 C77 UNL 1 3.027 -2.597 2.066 1.00 0.00 C HETATM 92 C78 UNL 1 2.364 -0.984 0.146 1.00 0.00 C HETATM 93 C79 UNL 1 1.454 -1.857 -0.627 1.00 0.00 C HETATM 94 C80 UNL 1 0.025 -1.839 -0.238 1.00 0.00 C HETATM 95 C81 UNL 1 -0.923 -1.542 -1.145 1.00 0.00 C HETATM 96 C82 UNL 1 -0.444 -1.244 -2.527 1.00 0.00 C HETATM 97 C83 UNL 1 -2.373 -1.489 -0.871 1.00 0.00 C HETATM 98 C84 UNL 1 -2.950 -0.121 -1.178 1.00 0.00 C HETATM 99 C85 UNL 1 -4.419 -0.178 -0.896 1.00 0.00 C HETATM 100 C86 UNL 1 -5.320 0.042 -1.855 1.00 0.00 C HETATM 101 C87 UNL 1 -4.880 0.352 -3.241 1.00 0.00 C HETATM 102 C88 UNL 1 -6.773 -0.015 -1.550 1.00 0.00 C HETATM 103 C89 UNL 1 1.565 6.508 -0.203 1.00 0.00 C HETATM 104 N2 UNL 1 0.558 6.456 -1.242 1.00 0.00 N HETATM 105 C90 UNL 1 0.104 5.211 -1.747 1.00 0.00 C HETATM 106 C91 UNL 1 -0.907 5.039 -2.794 1.00 0.00 C HETATM 107 O12 UNL 1 0.600 4.131 -1.271 1.00 0.00 O HETATM 108 C92 UNL 1 0.986 7.304 0.947 1.00 0.00 C HETATM 109 O13 UNL 1 -0.174 6.612 1.360 1.00 0.00 O HETATM 110 O14 UNL 1 0.207 8.441 4.478 1.00 0.00 O HETATM 111 C93 UNL 1 0.081 9.758 4.808 1.00 0.00 C HETATM 112 C94 UNL 1 -0.872 10.367 3.763 1.00 0.00 C HETATM 113 O15 UNL 1 -2.101 9.742 3.799 1.00 0.00 O HETATM 114 C95 UNL 1 1.312 10.592 4.770 1.00 0.00 C HETATM 115 O16 UNL 1 1.045 11.712 5.608 1.00 0.00 O HETATM 116 C96 UNL 1 2.561 9.980 5.287 1.00 0.00 C HETATM 117 O17 UNL 1 3.629 10.389 4.455 1.00 0.00 O HETATM 118 H1 UNL 1 1.771 6.070 8.492 1.00 0.00 H HETATM 119 H2 UNL 1 2.891 7.195 9.255 1.00 0.00 H HETATM 120 H3 UNL 1 3.446 5.530 8.684 1.00 0.00 H HETATM 121 H4 UNL 1 1.335 8.135 7.026 1.00 0.00 H HETATM 122 H5 UNL 1 3.479 8.099 4.914 1.00 0.00 H HETATM 123 H6 UNL 1 1.462 6.882 4.328 1.00 0.00 H HETATM 124 H7 UNL 1 1.902 6.355 2.587 1.00 0.00 H HETATM 125 H8 UNL 1 3.998 8.207 2.134 1.00 0.00 H HETATM 126 H9 UNL 1 3.979 5.350 1.059 1.00 0.00 H HETATM 127 H10 UNL 1 5.319 6.343 1.651 1.00 0.00 H HETATM 128 H11 UNL 1 4.897 5.822 3.640 1.00 0.00 H HETATM 129 H12 UNL 1 2.367 8.075 -1.384 1.00 0.00 H HETATM 130 H13 UNL 1 3.391 4.859 -3.898 1.00 0.00 H HETATM 131 H14 UNL 1 4.292 8.581 -5.543 1.00 0.00 H HETATM 132 H15 UNL 1 -0.089 7.791 -5.781 1.00 0.00 H HETATM 133 H16 UNL 1 0.913 6.388 -5.361 1.00 0.00 H HETATM 134 H17 UNL 1 1.086 5.838 -7.879 1.00 0.00 H HETATM 135 H18 UNL 1 -0.082 7.193 -8.125 1.00 0.00 H HETATM 136 H19 UNL 1 -0.608 5.000 -6.100 1.00 0.00 H HETATM 137 H20 UNL 1 -1.858 6.810 -5.449 1.00 0.00 H HETATM 138 H21 UNL 1 -1.906 7.453 -7.125 1.00 0.00 H HETATM 139 H22 UNL 1 -3.003 6.109 -6.709 1.00 0.00 H HETATM 140 H23 UNL 1 -1.860 5.343 -8.890 1.00 0.00 H HETATM 141 H24 UNL 1 -2.425 4.240 -7.610 1.00 0.00 H HETATM 142 H25 UNL 1 -1.174 3.057 -9.315 1.00 0.00 H HETATM 143 H26 UNL 1 0.143 4.238 -9.263 1.00 0.00 H HETATM 144 H27 UNL 1 0.687 3.317 -6.891 1.00 0.00 H HETATM 145 H28 UNL 1 -2.206 1.068 -8.190 1.00 0.00 H HETATM 146 H29 UNL 1 -1.040 -0.273 -8.154 1.00 0.00 H HETATM 147 H30 UNL 1 -0.876 1.016 -9.423 1.00 0.00 H HETATM 148 H31 UNL 1 1.174 1.537 -5.793 1.00 0.00 H HETATM 149 H32 UNL 1 -0.245 0.508 -5.567 1.00 0.00 H HETATM 150 H33 UNL 1 0.737 -1.114 -7.164 1.00 0.00 H HETATM 151 H34 UNL 1 2.062 0.005 -7.572 1.00 0.00 H HETATM 152 H35 UNL 1 1.471 -0.994 -4.662 1.00 0.00 H HETATM 153 H36 UNL 1 4.409 0.435 -6.766 1.00 0.00 H HETATM 154 H37 UNL 1 3.811 -1.129 -7.558 1.00 0.00 H HETATM 155 H38 UNL 1 5.198 -1.127 -6.469 1.00 0.00 H HETATM 156 H39 UNL 1 4.748 -0.480 -3.900 1.00 0.00 H HETATM 157 H40 UNL 1 3.235 -1.206 -3.336 1.00 0.00 H HETATM 158 H41 UNL 1 5.541 -2.654 -4.820 1.00 0.00 H HETATM 159 H42 UNL 1 4.005 -3.390 -4.229 1.00 0.00 H HETATM 160 H43 UNL 1 4.642 -2.531 -1.871 1.00 0.00 H HETATM 161 H44 UNL 1 8.552 -3.165 -3.337 1.00 0.00 H HETATM 162 H45 UNL 1 7.184 -3.924 -4.201 1.00 0.00 H HETATM 163 H46 UNL 1 7.490 -2.118 -4.288 1.00 0.00 H HETATM 164 H47 UNL 1 7.992 -2.001 -1.150 1.00 0.00 H HETATM 165 H48 UNL 1 6.459 -2.498 -0.364 1.00 0.00 H HETATM 166 H49 UNL 1 8.684 -4.301 -1.399 1.00 0.00 H HETATM 167 H50 UNL 1 8.428 -3.896 0.307 1.00 0.00 H HETATM 168 H51 UNL 1 6.057 -5.119 0.128 1.00 0.00 H HETATM 169 H52 UNL 1 8.350 -5.753 -2.792 1.00 0.00 H HETATM 170 H53 UNL 1 8.541 -7.455 -2.306 1.00 0.00 H HETATM 171 H54 UNL 1 9.359 -6.208 -1.329 1.00 0.00 H HETATM 172 H55 UNL 1 5.518 -7.245 -0.207 1.00 0.00 H HETATM 173 H56 UNL 1 6.952 -8.354 -0.382 1.00 0.00 H HETATM 174 H57 UNL 1 5.245 -9.091 -1.806 1.00 0.00 H HETATM 175 H58 UNL 1 6.603 -8.535 -2.785 1.00 0.00 H HETATM 176 H59 UNL 1 5.282 -6.396 -3.368 1.00 0.00 H HETATM 177 H60 UNL 1 3.674 -9.826 -2.800 1.00 0.00 H HETATM 178 H61 UNL 1 2.089 -9.111 -2.531 1.00 0.00 H HETATM 179 H62 UNL 1 3.320 -8.837 -1.292 1.00 0.00 H HETATM 180 H63 UNL 1 2.433 -7.558 -4.820 1.00 0.00 H HETATM 181 H64 UNL 1 3.307 -6.063 -4.484 1.00 0.00 H HETATM 182 H65 UNL 1 1.838 -5.442 -2.658 1.00 0.00 H HETATM 183 H66 UNL 1 1.016 -5.685 -4.251 1.00 0.00 H HETATM 184 H67 UNL 1 0.160 -8.016 -3.148 1.00 0.00 H HETATM 185 H68 UNL 1 -0.036 -5.287 0.061 1.00 0.00 H HETATM 186 H69 UNL 1 0.302 -4.631 -1.612 1.00 0.00 H HETATM 187 H70 UNL 1 1.565 -5.498 -0.653 1.00 0.00 H HETATM 188 H71 UNL 1 -0.984 -8.558 -1.272 1.00 0.00 H HETATM 189 H72 UNL 1 -0.479 -7.755 0.238 1.00 0.00 H HETATM 190 H73 UNL 1 -2.718 -6.955 -1.648 1.00 0.00 H HETATM 191 H74 UNL 1 -2.206 -5.884 -0.323 1.00 0.00 H HETATM 192 H75 UNL 1 -3.049 -8.835 0.272 1.00 0.00 H HETATM 193 H76 UNL 1 -3.424 -5.288 1.600 1.00 0.00 H HETATM 194 H77 UNL 1 -4.170 -5.349 -0.059 1.00 0.00 H HETATM 195 H78 UNL 1 -5.222 -5.466 1.394 1.00 0.00 H HETATM 196 H79 UNL 1 -5.997 -8.030 1.513 1.00 0.00 H HETATM 197 H80 UNL 1 -4.675 -9.107 1.912 1.00 0.00 H HETATM 198 H81 UNL 1 -5.947 -8.249 3.802 1.00 0.00 H HETATM 199 H82 UNL 1 -5.676 -6.581 3.353 1.00 0.00 H HETATM 200 H83 UNL 1 -4.543 -7.074 5.356 1.00 0.00 H HETATM 201 H84 UNL 1 -2.546 -8.829 2.833 1.00 0.00 H HETATM 202 H85 UNL 1 -1.005 -8.437 3.695 1.00 0.00 H HETATM 203 H86 UNL 1 -1.744 -7.193 2.651 1.00 0.00 H HETATM 204 H87 UNL 1 -2.818 -7.008 6.594 1.00 0.00 H HETATM 205 H88 UNL 1 -1.569 -8.153 6.068 1.00 0.00 H HETATM 206 H89 UNL 1 -0.818 -5.863 6.707 1.00 0.00 H HETATM 207 H90 UNL 1 -0.230 -6.405 5.128 1.00 0.00 H HETATM 208 H91 UNL 1 -2.737 -4.595 5.583 1.00 0.00 H HETATM 209 H92 UNL 1 -0.020 -5.672 3.251 1.00 0.00 H HETATM 210 H93 UNL 1 0.792 -4.303 4.104 1.00 0.00 H HETATM 211 H94 UNL 1 0.062 -4.044 2.498 1.00 0.00 H HETATM 212 H95 UNL 1 -1.481 -2.183 3.626 1.00 0.00 H HETATM 213 H96 UNL 1 -2.242 -3.259 2.449 1.00 0.00 H HETATM 214 H97 UNL 1 -3.226 -2.634 5.264 1.00 0.00 H HETATM 215 H98 UNL 1 -4.008 -3.861 4.179 1.00 0.00 H HETATM 216 H99 UNL 1 -4.332 -1.854 2.439 1.00 0.00 H HETATM 217 HA0 UNL 1 -5.505 -0.104 6.041 1.00 0.00 H HETATM 218 HA1 UNL 1 -4.843 -1.744 6.124 1.00 0.00 H HETATM 219 HA2 UNL 1 -3.727 -0.318 5.929 1.00 0.00 H HETATM 220 HA3 UNL 1 -5.544 -0.112 2.333 1.00 0.00 H HETATM 221 HA4 UNL 1 -6.715 -0.006 3.718 1.00 0.00 H HETATM 222 HA5 UNL 1 -6.004 2.196 2.925 1.00 0.00 H HETATM 223 HA6 UNL 1 -5.501 1.946 4.626 1.00 0.00 H HETATM 224 HA7 UNL 1 -3.520 1.683 2.226 1.00 0.00 H HETATM 225 HA8 UNL 1 -3.113 3.857 5.803 1.00 0.00 H HETATM 226 HA9 UNL 1 -4.733 3.729 5.117 1.00 0.00 H HETATM 227 HB0 UNL 1 -4.006 2.269 5.918 1.00 0.00 H HETATM 228 HB1 UNL 1 -1.620 2.949 2.565 1.00 0.00 H HETATM 229 HB2 UNL 1 -1.912 4.374 3.582 1.00 0.00 H HETATM 230 HB3 UNL 1 -1.183 3.108 5.611 1.00 0.00 H HETATM 231 HB4 UNL 1 0.128 3.481 4.493 1.00 0.00 H HETATM 232 HB5 UNL 1 -1.195 0.639 4.533 1.00 0.00 H HETATM 233 HB6 UNL 1 1.516 2.840 5.831 1.00 0.00 H HETATM 234 HB7 UNL 1 2.807 1.754 5.304 1.00 0.00 H HETATM 235 HB8 UNL 1 1.930 2.629 4.043 1.00 0.00 H HETATM 236 HB9 UNL 1 1.620 -0.623 5.908 1.00 0.00 H HETATM 237 HC0 UNL 1 0.399 -1.032 4.682 1.00 0.00 H HETATM 238 HC1 UNL 1 2.717 -1.710 4.134 1.00 0.00 H HETATM 239 HC2 UNL 1 3.300 -0.066 4.347 1.00 0.00 H HETATM 240 HC3 UNL 1 1.831 0.590 2.210 1.00 0.00 H HETATM 241 HC4 UNL 1 3.257 -3.273 1.222 1.00 0.00 H HETATM 242 HC5 UNL 1 3.984 -2.462 2.632 1.00 0.00 H HETATM 243 HC6 UNL 1 2.237 -3.052 2.665 1.00 0.00 H HETATM 244 HC7 UNL 1 2.006 0.072 0.026 1.00 0.00 H HETATM 245 HC8 UNL 1 3.382 -0.968 -0.340 1.00 0.00 H HETATM 246 HC9 UNL 1 1.546 -1.573 -1.715 1.00 0.00 H HETATM 247 HD0 UNL 1 1.758 -2.932 -0.609 1.00 0.00 H HETATM 248 HD1 UNL 1 -0.296 -2.056 0.756 1.00 0.00 H HETATM 249 HD2 UNL 1 0.079 -2.102 -2.999 1.00 0.00 H HETATM 250 HD3 UNL 1 -1.319 -0.984 -3.145 1.00 0.00 H HETATM 251 HD4 UNL 1 0.205 -0.326 -2.555 1.00 0.00 H HETATM 252 HD5 UNL 1 -2.873 -2.206 -1.556 1.00 0.00 H HETATM 253 HD6 UNL 1 -2.622 -1.785 0.163 1.00 0.00 H HETATM 254 HD7 UNL 1 -2.826 0.131 -2.241 1.00 0.00 H HETATM 255 HD8 UNL 1 -2.467 0.681 -0.579 1.00 0.00 H HETATM 256 HD9 UNL 1 -4.797 -0.401 0.097 1.00 0.00 H HETATM 257 HE0 UNL 1 -4.388 1.339 -3.328 1.00 0.00 H HETATM 258 HE1 UNL 1 -4.213 -0.475 -3.581 1.00 0.00 H HETATM 259 HE2 UNL 1 -5.767 0.288 -3.928 1.00 0.00 H HETATM 260 HE3 UNL 1 -7.062 0.567 -0.668 1.00 0.00 H HETATM 261 HE4 UNL 1 -7.010 -1.092 -1.343 1.00 0.00 H HETATM 262 HE5 UNL 1 -7.361 0.250 -2.458 1.00 0.00 H HETATM 263 HE6 UNL 1 1.806 5.468 0.080 1.00 0.00 H HETATM 264 HE7 UNL 1 0.149 7.326 -1.637 1.00 0.00 H HETATM 265 HE8 UNL 1 -1.213 5.985 -3.276 1.00 0.00 H HETATM 266 HE9 UNL 1 -0.537 4.276 -3.507 1.00 0.00 H HETATM 267 HF0 UNL 1 -1.817 4.601 -2.327 1.00 0.00 H HETATM 268 HF1 UNL 1 0.762 8.309 0.572 1.00 0.00 H HETATM 269 HF2 UNL 1 -0.904 6.971 0.780 1.00 0.00 H HETATM 270 HF3 UNL 1 -0.470 9.886 5.780 1.00 0.00 H HETATM 271 HF4 UNL 1 -0.925 11.444 3.935 1.00 0.00 H HETATM 272 HF5 UNL 1 -0.355 10.206 2.778 1.00 0.00 H HETATM 273 HF6 UNL 1 -2.548 9.892 2.912 1.00 0.00 H HETATM 274 HF7 UNL 1 1.468 11.041 3.762 1.00 0.00 H HETATM 275 HF8 UNL 1 1.795 11.901 6.213 1.00 0.00 H HETATM 276 HF9 UNL 1 2.810 10.305 6.325 1.00 0.00 H HETATM 277 HG0 UNL 1 4.251 9.660 4.280 1.00 0.00 H CONECT 1 2 118 119 120 CONECT 2 3 3 4 CONECT 4 5 121 CONECT 5 6 116 122 CONECT 6 7 110 123 CONECT 7 8 CONECT 8 9 108 124 CONECT 9 10 12 125 CONECT 10 11 126 127 CONECT 11 128 CONECT 12 13 CONECT 13 14 103 129 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 130 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 131 CONECT 22 23 CONECT 23 24 132 133 CONECT 24 25 134 135 CONECT 25 26 27 136 CONECT 26 137 138 139 CONECT 27 28 140 141 CONECT 28 29 142 143 CONECT 29 30 30 144 CONECT 30 31 32 CONECT 31 145 146 147 CONECT 32 33 148 149 CONECT 33 34 150 151 CONECT 34 35 35 152 CONECT 35 36 37 CONECT 36 153 154 155 CONECT 37 38 156 157 CONECT 38 39 158 159 CONECT 39 40 40 160 CONECT 40 41 42 CONECT 41 161 162 163 CONECT 42 43 164 165 CONECT 43 44 166 167 CONECT 44 45 45 168 CONECT 45 46 47 CONECT 46 169 170 171 CONECT 47 48 172 173 CONECT 48 49 174 175 CONECT 49 50 50 176 CONECT 50 51 52 CONECT 51 177 178 179 CONECT 52 53 180 181 CONECT 53 54 182 183 CONECT 54 55 55 184 CONECT 55 56 57 CONECT 56 185 186 187 CONECT 57 58 188 189 CONECT 58 59 190 191 CONECT 59 60 60 192 CONECT 60 61 62 CONECT 61 193 194 195 CONECT 62 63 196 197 CONECT 63 64 198 199 CONECT 64 65 65 200 CONECT 65 66 67 CONECT 66 201 202 203 CONECT 67 68 204 205 CONECT 68 69 206 207 CONECT 69 70 70 208 CONECT 70 71 72 CONECT 71 209 210 211 CONECT 72 73 212 213 CONECT 73 74 214 215 CONECT 74 75 75 216 CONECT 75 76 77 CONECT 76 217 218 219 CONECT 77 78 220 221 CONECT 78 79 222 223 CONECT 79 80 80 224 CONECT 80 81 82 CONECT 81 225 226 227 CONECT 82 83 228 229 CONECT 83 84 230 231 CONECT 84 85 85 232 CONECT 85 86 87 CONECT 86 233 234 235 CONECT 87 88 236 237 CONECT 88 89 238 239 CONECT 89 90 90 240 CONECT 90 91 92 CONECT 91 241 242 243 CONECT 92 93 244 245 CONECT 93 94 246 247 CONECT 94 95 95 248 CONECT 95 96 97 CONECT 96 249 250 251 CONECT 97 98 252 253 CONECT 98 99 254 255 CONECT 99 100 100 256 CONECT 100 101 102 CONECT 101 257 258 259 CONECT 102 260 261 262 CONECT 103 104 108 263 CONECT 104 105 264 CONECT 105 106 107 107 CONECT 106 265 266 267 CONECT 108 109 268 CONECT 109 269 CONECT 110 111 CONECT 111 112 114 270 CONECT 112 113 271 272 CONECT 113 273 CONECT 114 115 116 274 CONECT 115 275 CONECT 116 117 276 CONECT 117 277 END SMILES for #<Metabolite:0x00007fa4d9ac2878>OC[C@H]1O[C@@H](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](NC(C)=O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fa4d9ac2878>InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+/m1/s1 3D Structure for #<Metabolite:0x00007fa4d9ac2878> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C96H160N2O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1676.2483 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1675.119224728 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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-4,5-dihydroxy-6-(hydroxymethyl)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)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](NC(C)=O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AGKFOAYTTMSUFA-AYIKJQCISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | HMDB0012126 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028790 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032410 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C04537 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481378 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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