Showing metabocard for Glc2Man9GlcNAc2 (HMDB0304372)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 09:17:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 09:17:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glc2Man9GlcNAc2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Based on a literature review very few articles have been published on N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304372 (Glc2Man9GlcNAc2)
Mrv1533007131517142D
215227 0 0 1 0 999 V2000
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80215 1 6 0 0 0
M END
3D MOL for HMDB0304372 (Glc2Man9GlcNAc2)HMDB0304372
RDKit 3D
Glc2Man9GlcNAc2
286298 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0304372 (Glc2Man9GlcNAc2)
Mrv1533007131517142D
215227 0 0 1 0 999 V2000
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4.5343 -21.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.0013 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -19.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 -14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15 1 1 4 0 0 0
16 2 1 6 0 0 0
17 3 1 6 0 0 0
18 4 1 6 0 0 0
19 5 1 6 0 0 0
20 6 1 1 0 0 0
21 7 1 6 0 0 0
22 8 1 6 0 0 0
23 9 1 6 0 0 0
24 10 1 6 0 0 0
25 11 1 0 0 0 0
26 12 1 6 0 0 0
27 14 1 1 0 0 0
28 13 1 1 0 0 0
31 16 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 19 1 0 0 0 0
35 20 1 0 0 0 0
36 22 1 0 0 0 0
37 21 1 0 0 0 0
38 23 1 0 0 0 0
39 24 1 0 0 0 0
40 27 1 0 0 0 0
41 28 1 0 0 0 0
42 29 1 0 0 0 0
43 30 1 0 0 0 0
44 31 1 0 0 0 0
45 32 1 0 0 0 0
46 33 1 0 0 0 0
47 34 1 0 0 0 0
48 35 1 0 0 0 0
49 36 1 0 0 0 0
50 37 1 0 0 0 0
51 44 1 0 0 0 0
52 45 1 0 0 0 0
53 46 1 0 0 0 0
58 25 1 0 0 0 0
58 42 1 0 0 0 0
59 26 1 0 0 0 0
59 43 1 0 0 0 0
60 38 1 0 0 0 0
60 55 1 0 0 0 0
61 39 1 0 0 0 0
61 56 1 0 0 0 0
62 40 1 0 0 0 0
62 54 1 0 0 0 0
63 41 1 0 0 0 0
63 57 1 0 0 0 0
64 47 1 0 0 0 0
65 48 1 0 0 0 0
66 49 1 0 0 0 0
67 50 1 0 0 0 0
68 29 1 0 0 0 0
69 30 1 0 0 0 0
70 54 1 0 0 0 0
71 51 1 0 0 0 0
72 52 1 0 0 0 0
73 53 1 0 0 0 0
74 55 1 0 0 0 0
75 56 1 0 0 0 0
76 57 1 0 0 0 0
77 64 1 0 0 0 0
78 65 1 0 0 0 0
79 67 1 0 0 0 0
80 66 1 0 0 0 0
82 15 2 0 0 0 0
30 82 1 1 0 0 0
29 83 1 6 0 0 0
83 81 1 0 0 0 0
84 2 1 0 0 0 0
85 3 1 0 0 0 0
86 4 1 0 0 0 0
87 5 1 0 0 0 0
88 6 1 0 0 0 0
89 7 1 0 0 0 0
90 8 1 0 0 0 0
91 9 1 0 0 0 0
92 10 1 0 0 0 0
93 11 1 0 0 0 0
94 12 1 0 0 0 0
95 15 1 0 0 0 0
31 96 1 1 0 0 0
32 97 1 6 0 0 0
33 98 1 1 0 0 0
34 99 1 1 0 0 0
35100 1 6 0 0 0
36101 1 1 0 0 0
37102 1 1 0 0 0
38103 1 1 0 0 0
39104 1 1 0 0 0
40105 1 6 0 0 0
41106 1 6 0 0 0
42107 1 1 0 0 0
43108 1 6 0 0 0
44109 1 1 0 0 0
45110 1 6 0 0 0
46111 1 1 0 0 0
47112 1 1 0 0 0
48113 1 6 0 0 0
114 49 1 0 0 0 0
50115 1 6 0 0 0
51116 1 1 0 0 0
52117 1 6 0 0 0
53118 1 6 0 0 0
54119 1 1 0 0 0
55120 1 1 0 0 0
121 56 1 0 0 0 0
57122 1 1 0 0 0
123 68 1 0 0 0 0
124 81 2 0 0 0 0
125 81 1 0 0 0 0
126 13 1 0 0 0 0
70126 1 6 0 0 0
127 14 1 0 0 0 0
77127 1 1 0 0 0
128 25 1 0 0 0 0
128 68 1 0 0 0 0
129 16 1 0 0 0 0
129 71 1 0 0 0 0
130 17 1 0 0 0 0
130 72 1 0 0 0 0
131 18 1 0 0 0 0
131 73 1 0 0 0 0
132 23 1 0 0 0 0
132 74 1 0 0 0 0
133 24 1 0 0 0 0
133 75 1 0 0 0 0
134 19 1 0 0 0 0
134 77 1 0 0 0 0
135 20 1 0 0 0 0
135 78 1 0 0 0 0
136 21 1 0 0 0 0
136 79 1 0 0 0 0
137 22 1 0 0 0 0
137 80 1 0 0 0 0
138 26 1 0 0 0 0
138 69 1 0 0 0 0
139 27 1 0 0 0 0
139 70 1 0 0 0 0
140 28 1 0 0 0 0
140 76 1 0 0 0 0
141 58 1 0 0 0 0
141 69 1 0 0 0 0
142 59 1 0 0 0 0
76142 1 1 0 0 0
60143 1 1 0 0 0
71143 1 1 0 0 0
144 61 1 0 0 0 0
74144 1 1 0 0 0
62145 1 6 0 0 0
78145 1 6 0 0 0
63146 1 6 0 0 0
79146 1 1 0 0 0
64147 1 6 0 0 0
72147 1 1 0 0 0
65148 1 1 0 0 0
73148 1 1 0 0 0
149 66 1 0 0 0 0
75149 1 1 0 0 0
150 67 1 0 0 0 0
80150 1 1 0 0 0
16151 1 1 0 0 0
17152 1 1 0 0 0
18153 1 1 0 0 0
19154 1 1 0 0 0
20155 1 6 0 0 0
21156 1 1 0 0 0
22157 1 1 0 0 0
23158 1 1 0 0 0
24159 1 1 0 0 0
160 25 1 0 0 0 0
26161 1 1 0 0 0
27162 1 6 0 0 0
28163 1 6 0 0 0
29164 1 1 0 0 0
30165 1 6 0 0 0
31166 1 6 0 0 0
32167 1 6 0 0 0
33168 1 6 0 0 0
34169 1 6 0 0 0
35170 1 1 0 0 0
36171 1 6 0 0 0
37172 1 6 0 0 0
38173 1 6 0 0 0
39174 1 6 0 0 0
40175 1 1 0 0 0
41176 1 1 0 0 0
42177 1 6 0 0 0
43178 1 1 0 0 0
44179 1 1 0 0 0
45180 1 1 0 0 0
46181 1 1 0 0 0
47182 1 1 0 0 0
48183 1 6 0 0 0
184 49 1 0 0 0 0
50185 1 1 0 0 0
51186 1 6 0 0 0
52187 1 1 0 0 0
53188 1 1 0 0 0
54189 1 6 0 0 0
55190 1 6 0 0 0
191 56 1 0 0 0 0
57192 1 6 0 0 0
193 58 1 0 0 0 0
194 59 1 0 0 0 0
60195 1 1 0 0 0
196 61 1 0 0 0 0
62197 1 6 0 0 0
63198 1 6 0 0 0
64199 1 1 0 0 0
65200 1 6 0 0 0
201 66 1 0 0 0 0
202 67 1 0 0 0 0
203 68 1 0 0 0 0
204 69 1 0 0 0 0
70205 1 1 0 0 0
71206 1 6 0 0 0
72207 1 6 0 0 0
73208 1 6 0 0 0
74209 1 6 0 0 0
75210 1 6 0 0 0
76211 1 6 0 0 0
77212 1 6 0 0 0
78213 1 1 0 0 0
79214 1 6 0 0 0
80215 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0304372
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1
> <INCHI_KEY>
WOMWJXMMBBXOSE-RRGLVIGNSA-N
> <FORMULA>
C81H136N2O67
> <MOLECULAR_WEIGHT>
2209.926
> <EXACT_MASS>
2208.729631927
> <JCHEM_ACCEPTOR_COUNT>
68
> <JCHEM_ATOM_COUNT>
286
> <JCHEM_AVERAGE_POLARIZABILITY>
201.46983356787337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-1.35
> <JCHEM_LOGP>
-23.465636146333335
> <ALOGPS_LOGS>
-0.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.527737537948768
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.33438342010695
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1101.640000000001
> <JCHEM_REFRACTIVITY>
444.46179999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304372 (Glc2Man9GlcNAc2)HMDB0304372
RDKit 3D
Glc2Man9GlcNAc2
286298 0 0 0 0 0 0 0 0999 V2000
-5.9511 5.2525 -6.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 5.7902 -5.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 6.8876 -5.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 5.2243 -4.2053 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 5.7374 -3.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9332 6.2928 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2113 6.7605 -1.8736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9748 6.3328 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0562 5.3615 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8791 4.5688 -2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1351 5.3315 -3.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3548 5.8117 -1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3837 7.1782 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7081 7.5457 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8040 7.8827 -0.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0069 9.3079 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9002 10.0053 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5571 9.3918 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0284 11.3893 0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3716 7.4572 0.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1385 7.1276 1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 7.2237 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 6.7476 -1.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7628 7.8477 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 9.0222 -1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 5.4591 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 4.6500 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 3.6359 -1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8541 2.5657 -0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 2.0065 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5781 2.7605 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 2.0384 1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 1.0929 2.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4150 -0.1870 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -0.7026 3.9982 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8111 -2.0111 4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -3.1881 3.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 -4.2319 4.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6647 -4.5757 5.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -5.5762 6.4957 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6737 -5.2516 7.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -5.2655 7.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 -5.6571 6.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9632 -6.7201 7.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3052 -5.9326 5.2071 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4470 -5.1812 5.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -5.4708 4.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5734 -5.5860 2.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -6.6941 2.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2533 -6.4979 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 -7.6763 0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0027 -8.5445 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 -9.7144 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 -8.4965 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8765 -8.5442 -1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -8.1552 0.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1451 -9.2967 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -7.6013 1.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4379 -8.5908 2.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 -0.4279 4.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0783 -1.2704 5.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 0.9977 5.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0664 1.6221 5.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 1.9388 6.8036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9047 3.3371 6.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 3.6451 8.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8702 3.9474 8.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 5.0207 7.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 2.5274 9.2123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9596 3.1196 10.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 1.7797 8.9951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0281 0.5166 9.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.6602 7.5005 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0562 0.5133 7.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 0.7809 6.6070 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4162 0.2240 5.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 -0.6858 5.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5486 -1.2382 3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 -0.1336 3.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 0.0838 5.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8651 -0.7727 5.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7356 0.6498 6.8990 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7249 2.0661 6.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 0.2847 7.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3628 1.0165 8.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0304372 (Glc2Man9GlcNAc2)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 9.534 -40.201 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -40.040 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 -32.340 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -33.110 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 -42.350 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 -33.110 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.464 -40.502 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.003 -39.270 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.670 -33.110 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -27.720 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.001 -37.730 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.002 -32.340 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.667 -41.580 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 -32.340 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 -40.040 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.669 -40.040 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.670 -34.650 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 -26.180 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 -36.960 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -44.660 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.336 -39.270 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.337 -35.420 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.335 -35.420 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.336 -37.730 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 -36.960 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 -43.890 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.667 -40.040 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 -35.420 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.668 -46.970 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.335 -41.580 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.669 -36.960 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.334 -37.730 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.003 -33.110 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.001 -48.510 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 6.668 -39.270 0.000 0.00 0.00 N+0 HETATM 83 N UNK 0 4.001 -46.970 0.000 0.00 0.00 N+0 HETATM 84 O UNK 0 -1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 14.670 -39.270 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 4.463 -19.712 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.338 -33.110 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 13.337 -27.720 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.335 -40.040 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -10.669 -32.340 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.668 -23.870 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 10.669 -44.660 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 1.334 -43.890 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 8.002 -41.580 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 10.669 -41.580 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 6.668 -19.250 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 16.004 -35.420 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 12.003 -25.410 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.668 -37.730 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 1.334 -33.110 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 4.001 -43.890 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 4.001 -37.730 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 4.001 -16.170 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 8.002 -40.040 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 13.337 -36.960 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 9.336 -23.870 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 8.002 -36.960 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 9.534 -22.939 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -1.334 -37.730 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 6.668 -48.510 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 2.667 -49.280 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 5.335 -49.280 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 10.669 -32.340 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 12.003 -37.730 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 5.335 -23.100 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 13.337 -32.340 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 -2.667 -36.960 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -6.668 -33.110 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 4.001 -42.350 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 6.668 -33.110 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 2.667 -36.960 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 6.668 -42.350 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 1.334 -39.270 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -1.334 -34.650 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 10.669 -35.420 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 -4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 151 H UNK 0 0.000 -15.400 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 12.003 -40.810 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 5.335 -20.020 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 16.004 -33.880 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 12.003 -26.950 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.335 -38.500 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.336 -31.570 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 9.336 -31.570 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 5.335 -38.500 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 2.667 -15.400 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 10.669 -38.500 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 8.002 -20.020 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 14.670 -36.190 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 10.669 -24.640 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 0.000 -20.020 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.667 -24.640 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 0.000 -33.880 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 2.667 -38.500 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 1.334 -17.710 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 8.002 -38.500 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 6.668 -22.330 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 13.337 -33.880 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 9.336 -26.950 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 4.001 -17.710 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 9.336 -36.190 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 8.002 -24.640 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.334 -26.950 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 4.001 -40.810 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.001 -26.950 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 12.003 -36.190 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 6.668 -26.950 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.001 -36.190 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 6.668 -40.810 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 4.001 -31.570 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 9.899 -35.626 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 0.000 -24.640 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 0.000 -38.500 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 10.669 -33.880 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 6.462 -27.720 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.001 -31.570 0.000 0.00 0.00 H+0 CONECT 1 15 CONECT 2 16 84 CONECT 3 17 85 CONECT 4 18 86 CONECT 5 19 87 CONECT 6 20 88 CONECT 7 21 89 CONECT 8 22 90 CONECT 9 23 91 CONECT 10 24 92 CONECT 11 25 93 CONECT 12 26 94 CONECT 13 28 126 CONECT 14 27 127 CONECT 15 1 82 95 CONECT 16 2 31 129 151 CONECT 17 3 32 130 152 CONECT 18 4 33 131 153 CONECT 19 5 34 134 154 CONECT 20 6 35 135 155 CONECT 21 7 37 136 156 CONECT 22 8 36 137 157 CONECT 23 9 38 132 158 CONECT 24 10 39 133 159 CONECT 25 11 58 128 160 CONECT 26 12 59 138 161 CONECT 27 14 40 139 162 CONECT 28 13 41 140 163 CONECT 29 42 68 83 164 CONECT 30 43 69 82 165 CONECT 31 16 44 96 166 CONECT 32 17 45 97 167 CONECT 33 18 46 98 168 CONECT 34 19 47 99 169 CONECT 35 20 48 100 170 CONECT 36 22 49 101 171 CONECT 37 21 50 102 172 CONECT 38 23 60 103 173 CONECT 39 24 61 104 174 CONECT 40 27 62 105 175 CONECT 41 28 63 106 176 CONECT 42 29 58 107 177 CONECT 43 30 59 108 178 CONECT 44 31 51 109 179 CONECT 45 32 52 110 180 CONECT 46 33 53 111 181 CONECT 47 34 64 112 182 CONECT 48 35 65 113 183 CONECT 49 36 66 114 184 CONECT 50 37 67 115 185 CONECT 51 44 71 116 186 CONECT 52 45 72 117 187 CONECT 53 46 73 118 188 CONECT 54 62 70 119 189 CONECT 55 60 74 120 190 CONECT 56 61 75 121 191 CONECT 57 63 76 122 192 CONECT 58 25 42 141 193 CONECT 59 26 43 142 194 CONECT 60 38 55 143 195 CONECT 61 39 56 144 196 CONECT 62 40 54 145 197 CONECT 63 41 57 146 198 CONECT 64 47 77 147 199 CONECT 65 48 78 148 200 CONECT 66 49 80 149 201 CONECT 67 50 79 150 202 CONECT 68 29 123 128 203 CONECT 69 30 138 141 204 CONECT 70 54 126 139 205 CONECT 71 51 129 143 206 CONECT 72 52 130 147 207 CONECT 73 53 131 148 208 CONECT 74 55 132 144 209 CONECT 75 56 133 149 210 CONECT 76 57 140 142 211 CONECT 77 64 127 134 212 CONECT 78 65 135 145 213 CONECT 79 67 136 146 214 CONECT 80 66 137 150 215 CONECT 81 83 124 125 CONECT 82 15 30 CONECT 83 29 81 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 15 CONECT 96 31 CONECT 97 32 CONECT 98 33 CONECT 99 34 CONECT 100 35 CONECT 101 36 CONECT 102 37 CONECT 103 38 CONECT 104 39 CONECT 105 40 CONECT 106 41 CONECT 107 42 CONECT 108 43 CONECT 109 44 CONECT 110 45 CONECT 111 46 CONECT 112 47 CONECT 113 48 CONECT 114 49 CONECT 115 50 CONECT 116 51 CONECT 117 52 CONECT 118 53 CONECT 119 54 CONECT 120 55 CONECT 121 56 CONECT 122 57 CONECT 123 68 CONECT 124 81 CONECT 125 81 CONECT 126 13 70 CONECT 127 14 77 CONECT 128 25 68 CONECT 129 16 71 CONECT 130 17 72 CONECT 131 18 73 CONECT 132 23 74 CONECT 133 24 75 CONECT 134 19 77 CONECT 135 20 78 CONECT 136 21 79 CONECT 137 22 80 CONECT 138 26 69 CONECT 139 27 70 CONECT 140 28 76 CONECT 141 58 69 CONECT 142 59 76 CONECT 143 60 71 CONECT 144 61 74 CONECT 145 62 78 CONECT 146 63 79 CONECT 147 64 72 CONECT 148 65 73 CONECT 149 66 75 CONECT 150 67 80 CONECT 151 16 CONECT 152 17 CONECT 153 18 CONECT 154 19 CONECT 155 20 CONECT 156 21 CONECT 157 22 CONECT 158 23 CONECT 159 24 CONECT 160 25 CONECT 161 26 CONECT 162 27 CONECT 163 28 CONECT 164 29 CONECT 165 30 CONECT 166 31 CONECT 167 32 CONECT 168 33 CONECT 169 34 CONECT 170 35 CONECT 171 36 CONECT 172 37 CONECT 173 38 CONECT 174 39 CONECT 175 40 CONECT 176 41 CONECT 177 42 CONECT 178 43 CONECT 179 44 CONECT 180 45 CONECT 181 46 CONECT 182 47 CONECT 183 48 CONECT 184 49 CONECT 185 50 CONECT 186 51 CONECT 187 52 CONECT 188 53 CONECT 189 54 CONECT 190 55 CONECT 191 56 CONECT 192 57 CONECT 193 58 CONECT 194 59 CONECT 195 60 CONECT 196 61 CONECT 197 62 CONECT 198 63 CONECT 199 64 CONECT 200 65 CONECT 201 66 CONECT 202 67 CONECT 203 68 CONECT 204 69 CONECT 205 70 CONECT 206 71 CONECT 207 72 CONECT 208 73 CONECT 209 74 CONECT 210 75 CONECT 211 76 CONECT 212 77 CONECT 213 78 CONECT 214 79 CONECT 215 80 MASTER 0 0 0 0 0 0 0 0 215 0 454 0 END 3D PDB for HMDB0304372 (Glc2Man9GlcNAc2)COMPND HMDB0304372 HETATM 1 C1 UNL 1 -5.951 5.252 -6.528 1.00 0.00 C HETATM 2 C2 UNL 1 -5.127 5.790 -5.392 1.00 0.00 C HETATM 3 O1 UNL 1 -4.336 6.888 -5.648 1.00 0.00 O HETATM 4 N1 UNL 1 -5.177 5.224 -4.205 1.00 0.00 N HETATM 5 C3 UNL 1 -4.400 5.737 -3.168 1.00 0.00 C HETATM 6 C4 UNL 1 -4.933 6.293 -1.921 1.00 0.00 C HETATM 7 O2 UNL 1 -6.211 6.760 -1.874 1.00 0.00 O HETATM 8 C5 UNL 1 -6.975 6.333 -0.794 1.00 0.00 C HETATM 9 C6 UNL 1 -8.056 5.361 -1.086 1.00 0.00 C HETATM 10 C7 UNL 1 -7.879 4.569 -2.381 1.00 0.00 C HETATM 11 O3 UNL 1 -8.135 5.332 -3.486 1.00 0.00 O HETATM 12 O4 UNL 1 -9.355 5.812 -1.064 1.00 0.00 O HETATM 13 C8 UNL 1 -9.384 7.178 -1.285 1.00 0.00 C HETATM 14 O5 UNL 1 -10.708 7.546 -1.483 1.00 0.00 O HETATM 15 C9 UNL 1 -8.804 7.883 -0.060 1.00 0.00 C HETATM 16 N2 UNL 1 -9.007 9.308 -0.146 1.00 0.00 N HETATM 17 C10 UNL 1 -9.900 10.005 0.716 1.00 0.00 C HETATM 18 O6 UNL 1 -10.557 9.392 1.601 1.00 0.00 O HETATM 19 O7 UNL 1 -10.028 11.389 0.551 1.00 0.00 O HETATM 20 C11 UNL 1 -7.372 7.457 0.147 1.00 0.00 C HETATM 21 O8 UNL 1 -7.138 7.128 1.479 1.00 0.00 O HETATM 22 O9 UNL 1 -3.948 7.224 -1.507 1.00 0.00 O HETATM 23 C12 UNL 1 -2.679 6.748 -1.435 1.00 0.00 C HETATM 24 C13 UNL 1 -1.763 7.848 -2.024 1.00 0.00 C HETATM 25 O10 UNL 1 -1.907 9.022 -1.297 1.00 0.00 O HETATM 26 C14 UNL 1 -2.262 5.459 -1.961 1.00 0.00 C HETATM 27 O11 UNL 1 -1.611 4.650 -1.078 1.00 0.00 O HETATM 28 C15 UNL 1 -0.840 3.636 -1.508 1.00 0.00 C HETATM 29 O12 UNL 1 -0.854 2.566 -0.718 1.00 0.00 O HETATM 30 C16 UNL 1 0.164 2.006 -0.056 1.00 0.00 C HETATM 31 C17 UNL 1 0.578 2.760 1.148 1.00 0.00 C HETATM 32 O13 UNL 1 1.501 2.038 1.921 1.00 0.00 O HETATM 33 C18 UNL 1 0.917 1.093 2.730 1.00 0.00 C HETATM 34 O14 UNL 1 1.415 -0.187 2.740 1.00 0.00 O HETATM 35 C19 UNL 1 1.396 -0.703 3.998 1.00 0.00 C HETATM 36 C20 UNL 1 1.811 -2.011 4.408 1.00 0.00 C HETATM 37 O15 UNL 1 1.221 -3.188 3.964 1.00 0.00 O HETATM 38 C21 UNL 1 1.693 -4.232 4.730 1.00 0.00 C HETATM 39 O16 UNL 1 0.665 -4.576 5.690 1.00 0.00 O HETATM 40 C22 UNL 1 1.166 -5.576 6.496 1.00 0.00 C HETATM 41 C23 UNL 1 0.674 -5.252 7.912 1.00 0.00 C HETATM 42 O17 UNL 1 -0.742 -5.265 7.895 1.00 0.00 O HETATM 43 C24 UNL 1 2.661 -5.657 6.572 1.00 0.00 C HETATM 44 O18 UNL 1 2.963 -6.720 7.452 1.00 0.00 O HETATM 45 C25 UNL 1 3.305 -5.933 5.207 1.00 0.00 C HETATM 46 O19 UNL 1 4.447 -5.181 5.160 1.00 0.00 O HETATM 47 C26 UNL 1 2.226 -5.471 4.205 1.00 0.00 C HETATM 48 O20 UNL 1 2.573 -5.586 2.925 1.00 0.00 O HETATM 49 C27 UNL 1 2.089 -6.694 2.256 1.00 0.00 C HETATM 50 O21 UNL 1 1.253 -6.498 1.215 1.00 0.00 O HETATM 51 C28 UNL 1 0.823 -7.676 0.607 1.00 0.00 C HETATM 52 C29 UNL 1 -0.003 -8.544 1.525 1.00 0.00 C HETATM 53 O22 UNL 1 -0.422 -9.714 0.844 1.00 0.00 O HETATM 54 C30 UNL 1 1.938 -8.496 0.073 1.00 0.00 C HETATM 55 O23 UNL 1 1.876 -8.544 -1.323 1.00 0.00 O HETATM 56 C31 UNL 1 3.301 -8.155 0.572 1.00 0.00 C HETATM 57 O24 UNL 1 4.145 -9.297 0.554 1.00 0.00 O HETATM 58 C32 UNL 1 3.253 -7.601 1.952 1.00 0.00 C HETATM 59 O25 UNL 1 3.438 -8.591 2.928 1.00 0.00 O HETATM 60 C33 UNL 1 -0.010 -0.428 4.642 1.00 0.00 C HETATM 61 O26 UNL 1 -0.078 -1.270 5.741 1.00 0.00 O HETATM 62 C34 UNL 1 0.121 0.998 5.127 1.00 0.00 C HETATM 63 O27 UNL 1 -1.066 1.622 5.456 1.00 0.00 O HETATM 64 C35 UNL 1 -1.111 1.939 6.804 1.00 0.00 C HETATM 65 O28 UNL 1 -0.905 3.337 6.927 1.00 0.00 O HETATM 66 C36 UNL 1 -0.625 3.645 8.252 1.00 0.00 C HETATM 67 C37 UNL 1 0.870 3.947 8.314 1.00 0.00 C HETATM 68 O29 UNL 1 1.153 5.021 7.483 1.00 0.00 O HETATM 69 C38 UNL 1 -0.875 2.527 9.212 1.00 0.00 C HETATM 70 O30 UNL 1 -0.960 3.120 10.494 1.00 0.00 O HETATM 71 C39 UNL 1 -2.154 1.780 8.995 1.00 0.00 C HETATM 72 O31 UNL 1 -2.028 0.517 9.572 1.00 0.00 O HETATM 73 C40 UNL 1 -2.396 1.660 7.501 1.00 0.00 C HETATM 74 O32 UNL 1 -3.056 0.513 7.136 1.00 0.00 O HETATM 75 C41 UNL 1 -4.317 0.781 6.607 1.00 0.00 C HETATM 76 O33 UNL 1 -4.416 0.224 5.356 1.00 0.00 O HETATM 77 C42 UNL 1 -5.461 -0.686 5.279 1.00 0.00 C HETATM 78 C43 UNL 1 -5.549 -1.238 3.845 1.00 0.00 C HETATM 79 O34 UNL 1 -5.809 -0.134 3.041 1.00 0.00 O HETATM 80 C44 UNL 1 -6.764 0.084 5.500 1.00 0.00 C HETATM 81 O35 UNL 1 -7.865 -0.773 5.345 1.00 0.00 O HETATM 82 C45 UNL 1 -6.736 0.650 6.899 1.00 0.00 C HETATM 83 O36 UNL 1 -6.725 2.066 6.822 1.00 0.00 O HETATM 84 C46 UNL 1 -5.417 0.285 7.559 1.00 0.00 C HETATM 85 O37 UNL 1 -5.363 1.017 8.739 1.00 0.00 O HETATM 86 C47 UNL 1 0.949 1.750 4.147 1.00 0.00 C HETATM 87 O38 UNL 1 0.291 2.992 3.957 1.00 0.00 O HETATM 88 C48 UNL 1 1.414 1.891 -0.991 1.00 0.00 C HETATM 89 O39 UNL 1 1.603 0.521 -1.159 1.00 0.00 O HETATM 90 C49 UNL 1 1.103 2.503 -2.287 1.00 0.00 C HETATM 91 O40 UNL 1 2.064 2.448 -3.242 1.00 0.00 O HETATM 92 C50 UNL 1 1.509 1.931 -4.435 1.00 0.00 C HETATM 93 O41 UNL 1 1.378 3.143 -5.220 1.00 0.00 O HETATM 94 C51 UNL 1 2.635 3.654 -5.508 1.00 0.00 C HETATM 95 C52 UNL 1 2.554 5.002 -6.184 1.00 0.00 C HETATM 96 O42 UNL 1 1.863 4.971 -7.379 1.00 0.00 O HETATM 97 C53 UNL 1 3.533 2.732 -6.267 1.00 0.00 C HETATM 98 O43 UNL 1 4.772 3.341 -6.457 1.00 0.00 O HETATM 99 C54 UNL 1 3.749 1.497 -5.380 1.00 0.00 C HETATM 100 O44 UNL 1 4.548 0.605 -6.035 1.00 0.00 O HETATM 101 C55 UNL 1 2.317 0.962 -5.186 1.00 0.00 C HETATM 102 O45 UNL 1 2.353 -0.345 -4.831 1.00 0.00 O HETATM 103 C56 UNL 1 1.716 -1.114 -5.845 1.00 0.00 C HETATM 104 O46 UNL 1 2.798 -1.553 -6.713 1.00 0.00 O HETATM 105 C57 UNL 1 2.274 -1.879 -7.966 1.00 0.00 C HETATM 106 C58 UNL 1 2.087 -0.619 -8.765 1.00 0.00 C HETATM 107 O47 UNL 1 1.584 -0.974 -10.050 1.00 0.00 O HETATM 108 C59 UNL 1 0.939 -2.572 -7.825 1.00 0.00 C HETATM 109 O48 UNL 1 0.880 -3.549 -8.844 1.00 0.00 O HETATM 110 C60 UNL 1 0.844 -3.302 -6.523 1.00 0.00 C HETATM 111 O49 UNL 1 1.679 -4.422 -6.467 1.00 0.00 O HETATM 112 C61 UNL 1 1.093 -2.363 -5.370 1.00 0.00 C HETATM 113 O50 UNL 1 -0.114 -2.239 -4.692 1.00 0.00 O HETATM 114 C62 UNL 1 -0.019 -2.602 -3.363 1.00 0.00 C HETATM 115 O51 UNL 1 -0.556 -1.836 -2.427 1.00 0.00 O HETATM 116 C63 UNL 1 -1.468 -2.400 -1.581 1.00 0.00 C HETATM 117 C64 UNL 1 -1.717 -1.387 -0.441 1.00 0.00 C HETATM 118 O52 UNL 1 -2.201 -0.211 -0.937 1.00 0.00 O HETATM 119 C65 UNL 1 -0.965 -3.641 -0.868 1.00 0.00 C HETATM 120 O53 UNL 1 -2.054 -4.506 -0.746 1.00 0.00 O HETATM 121 C66 UNL 1 0.079 -4.353 -1.705 1.00 0.00 C HETATM 122 O54 UNL 1 1.318 -3.700 -1.648 1.00 0.00 O HETATM 123 C67 UNL 1 2.390 -4.544 -1.477 1.00 0.00 C HETATM 124 O55 UNL 1 3.058 -4.734 -2.707 1.00 0.00 O HETATM 125 C68 UNL 1 4.038 -3.808 -2.896 1.00 0.00 C HETATM 126 C69 UNL 1 4.678 -3.955 -4.243 1.00 0.00 C HETATM 127 O56 UNL 1 5.699 -2.979 -4.361 1.00 0.00 O HETATM 128 C70 UNL 1 5.130 -3.955 -1.841 1.00 0.00 C HETATM 129 O57 UNL 1 6.153 -3.072 -2.161 1.00 0.00 O HETATM 130 C71 UNL 1 4.522 -3.499 -0.519 1.00 0.00 C HETATM 131 O58 UNL 1 5.435 -3.727 0.520 1.00 0.00 O HETATM 132 C72 UNL 1 5.904 -2.555 1.109 1.00 0.00 C HETATM 133 O59 UNL 1 5.551 -2.500 2.425 1.00 0.00 O HETATM 134 C73 UNL 1 5.987 -1.409 3.132 1.00 0.00 C HETATM 135 C74 UNL 1 5.164 -0.150 2.914 1.00 0.00 C HETATM 136 O60 UNL 1 5.741 0.864 3.685 1.00 0.00 O HETATM 137 C75 UNL 1 7.450 -1.089 2.972 1.00 0.00 C HETATM 138 O61 UNL 1 8.050 -0.876 4.217 1.00 0.00 O HETATM 139 C76 UNL 1 8.094 -2.227 2.243 1.00 0.00 C HETATM 140 O62 UNL 1 9.453 -2.011 2.010 1.00 0.00 O HETATM 141 C77 UNL 1 7.363 -2.336 0.896 1.00 0.00 C HETATM 142 O63 UNL 1 8.016 -3.347 0.207 1.00 0.00 O HETATM 143 C78 UNL 1 3.218 -4.210 -0.320 1.00 0.00 C HETATM 144 O64 UNL 1 2.478 -3.391 0.585 1.00 0.00 O HETATM 145 C79 UNL 1 -0.398 -4.071 -3.162 1.00 0.00 C HETATM 146 O65 UNL 1 -1.744 -4.310 -3.191 1.00 0.00 O HETATM 147 C80 UNL 1 0.581 3.929 -2.002 1.00 0.00 C HETATM 148 O66 UNL 1 1.339 4.559 -1.131 1.00 0.00 O HETATM 149 C81 UNL 1 -3.405 4.647 -2.650 1.00 0.00 C HETATM 150 O67 UNL 1 -2.947 3.963 -3.736 1.00 0.00 O HETATM 151 H1 UNL 1 -6.866 5.872 -6.613 1.00 0.00 H HETATM 152 H2 UNL 1 -5.367 5.423 -7.479 1.00 0.00 H HETATM 153 H3 UNL 1 -6.166 4.178 -6.404 1.00 0.00 H HETATM 154 H4 UNL 1 -3.344 6.878 -5.575 1.00 0.00 H HETATM 155 H5 UNL 1 -3.636 6.495 -3.626 1.00 0.00 H HETATM 156 H6 UNL 1 -4.868 5.524 -1.079 1.00 0.00 H HETATM 157 H7 UNL 1 -6.215 5.731 -0.173 1.00 0.00 H HETATM 158 H8 UNL 1 -8.052 4.525 -0.294 1.00 0.00 H HETATM 159 H9 UNL 1 -6.856 4.146 -2.427 1.00 0.00 H HETATM 160 H10 UNL 1 -8.541 3.652 -2.326 1.00 0.00 H HETATM 161 H11 UNL 1 -8.001 4.724 -4.292 1.00 0.00 H HETATM 162 H12 UNL 1 -8.808 7.511 -2.159 1.00 0.00 H HETATM 163 H13 UNL 1 -11.267 6.769 -1.720 1.00 0.00 H HETATM 164 H14 UNL 1 -9.395 7.506 0.796 1.00 0.00 H HETATM 165 H15 UNL 1 -8.488 9.902 -0.866 1.00 0.00 H HETATM 166 H16 UNL 1 -9.192 11.882 0.210 1.00 0.00 H HETATM 167 H17 UNL 1 -6.727 8.320 -0.095 1.00 0.00 H HETATM 168 H18 UNL 1 -6.277 6.645 1.547 1.00 0.00 H HETATM 169 H19 UNL 1 -2.414 6.836 -0.308 1.00 0.00 H HETATM 170 H20 UNL 1 -0.708 7.503 -1.869 1.00 0.00 H HETATM 171 H21 UNL 1 -1.914 7.995 -3.083 1.00 0.00 H HETATM 172 H22 UNL 1 -2.837 9.382 -1.348 1.00 0.00 H HETATM 173 H23 UNL 1 -1.582 5.523 -2.873 1.00 0.00 H HETATM 174 H24 UNL 1 -1.256 3.342 -2.593 1.00 0.00 H HETATM 175 H25 UNL 1 -0.131 0.976 0.294 1.00 0.00 H HETATM 176 H26 UNL 1 0.990 3.749 1.032 1.00 0.00 H HETATM 177 H27 UNL 1 -0.388 2.859 1.765 1.00 0.00 H HETATM 178 H28 UNL 1 -0.168 1.063 2.517 1.00 0.00 H HETATM 179 H29 UNL 1 2.066 0.027 4.601 1.00 0.00 H HETATM 180 H30 UNL 1 2.963 -2.135 4.352 1.00 0.00 H HETATM 181 H31 UNL 1 1.681 -2.075 5.546 1.00 0.00 H HETATM 182 H32 UNL 1 2.485 -3.767 5.418 1.00 0.00 H HETATM 183 H33 UNL 1 0.758 -6.590 6.227 1.00 0.00 H HETATM 184 H34 UNL 1 1.011 -4.213 8.115 1.00 0.00 H HETATM 185 H35 UNL 1 1.097 -5.929 8.655 1.00 0.00 H HETATM 186 H36 UNL 1 -1.029 -6.050 7.333 1.00 0.00 H HETATM 187 H37 UNL 1 3.094 -4.761 7.060 1.00 0.00 H HETATM 188 H38 UNL 1 3.035 -7.530 6.879 1.00 0.00 H HETATM 189 H39 UNL 1 3.438 -7.028 5.160 1.00 0.00 H HETATM 190 H40 UNL 1 4.569 -4.595 5.956 1.00 0.00 H HETATM 191 H41 UNL 1 1.450 -6.316 4.380 1.00 0.00 H HETATM 192 H42 UNL 1 1.492 -7.268 3.049 1.00 0.00 H HETATM 193 H43 UNL 1 0.170 -7.379 -0.231 1.00 0.00 H HETATM 194 H44 UNL 1 -0.922 -8.069 1.905 1.00 0.00 H HETATM 195 H45 UNL 1 0.628 -8.961 2.366 1.00 0.00 H HETATM 196 H46 UNL 1 -0.992 -10.194 1.505 1.00 0.00 H HETATM 197 H47 UNL 1 1.763 -9.576 0.381 1.00 0.00 H HETATM 198 H48 UNL 1 1.076 -8.018 -1.590 1.00 0.00 H HETATM 199 H49 UNL 1 3.782 -7.463 -0.142 1.00 0.00 H HETATM 200 H50 UNL 1 4.662 -9.353 -0.287 1.00 0.00 H HETATM 201 H51 UNL 1 4.191 -6.960 2.054 1.00 0.00 H HETATM 202 H52 UNL 1 4.390 -8.815 2.996 1.00 0.00 H HETATM 203 H53 UNL 1 -0.782 -0.586 3.890 1.00 0.00 H HETATM 204 H54 UNL 1 -0.109 -0.797 6.594 1.00 0.00 H HETATM 205 H55 UNL 1 0.768 0.900 6.066 1.00 0.00 H HETATM 206 H56 UNL 1 -0.192 1.501 7.293 1.00 0.00 H HETATM 207 H57 UNL 1 -1.193 4.522 8.593 1.00 0.00 H HETATM 208 H58 UNL 1 1.443 3.075 7.978 1.00 0.00 H HETATM 209 H59 UNL 1 1.169 4.225 9.358 1.00 0.00 H HETATM 210 H60 UNL 1 2.113 5.229 7.449 1.00 0.00 H HETATM 211 H61 UNL 1 -0.006 1.823 9.289 1.00 0.00 H HETATM 212 H62 UNL 1 -0.072 3.099 10.940 1.00 0.00 H HETATM 213 H63 UNL 1 -3.029 2.266 9.439 1.00 0.00 H HETATM 214 H64 UNL 1 -2.125 0.584 10.559 1.00 0.00 H HETATM 215 H65 UNL 1 -3.085 2.526 7.226 1.00 0.00 H HETATM 216 H66 UNL 1 -4.458 1.885 6.602 1.00 0.00 H HETATM 217 H67 UNL 1 -5.331 -1.528 5.954 1.00 0.00 H HETATM 218 H68 UNL 1 -6.363 -1.975 3.842 1.00 0.00 H HETATM 219 H69 UNL 1 -4.579 -1.691 3.618 1.00 0.00 H HETATM 220 H70 UNL 1 -5.414 -0.297 2.165 1.00 0.00 H HETATM 221 H71 UNL 1 -6.769 0.873 4.730 1.00 0.00 H HETATM 222 H72 UNL 1 -8.664 -0.239 5.494 1.00 0.00 H HETATM 223 H73 UNL 1 -7.576 0.312 7.510 1.00 0.00 H HETATM 224 H74 UNL 1 -6.321 2.337 5.955 1.00 0.00 H HETATM 225 H75 UNL 1 -5.298 -0.762 7.806 1.00 0.00 H HETATM 226 H76 UNL 1 -5.605 1.987 8.573 1.00 0.00 H HETATM 227 H77 UNL 1 1.983 1.969 4.435 1.00 0.00 H HETATM 228 H78 UNL 1 -0.671 2.898 4.138 1.00 0.00 H HETATM 229 H79 UNL 1 2.228 2.402 -0.493 1.00 0.00 H HETATM 230 H80 UNL 1 1.776 0.314 -2.135 1.00 0.00 H HETATM 231 H81 UNL 1 0.141 1.991 -2.717 1.00 0.00 H HETATM 232 H82 UNL 1 0.476 1.622 -4.309 1.00 0.00 H HETATM 233 H83 UNL 1 3.101 3.846 -4.511 1.00 0.00 H HETATM 234 H84 UNL 1 2.223 5.756 -5.459 1.00 0.00 H HETATM 235 H85 UNL 1 3.625 5.275 -6.453 1.00 0.00 H HETATM 236 H86 UNL 1 0.984 5.416 -7.245 1.00 0.00 H HETATM 237 H87 UNL 1 3.116 2.403 -7.241 1.00 0.00 H HETATM 238 H88 UNL 1 5.196 3.084 -7.329 1.00 0.00 H HETATM 239 H89 UNL 1 4.164 1.892 -4.424 1.00 0.00 H HETATM 240 H90 UNL 1 4.572 0.834 -6.998 1.00 0.00 H HETATM 241 H91 UNL 1 1.888 0.983 -6.260 1.00 0.00 H HETATM 242 H92 UNL 1 1.147 -0.451 -6.500 1.00 0.00 H HETATM 243 H93 UNL 1 2.984 -2.506 -8.549 1.00 0.00 H HETATM 244 H94 UNL 1 3.016 -0.050 -8.919 1.00 0.00 H HETATM 245 H95 UNL 1 1.280 0.033 -8.342 1.00 0.00 H HETATM 246 H96 UNL 1 1.813 -1.908 -10.207 1.00 0.00 H HETATM 247 H97 UNL 1 0.136 -1.855 -7.996 1.00 0.00 H HETATM 248 H98 UNL 1 -0.066 -3.899 -8.902 1.00 0.00 H HETATM 249 H99 UNL 1 -0.213 -3.703 -6.392 1.00 0.00 H HETATM 250 HA0 UNL 1 1.201 -5.248 -6.191 1.00 0.00 H HETATM 251 HA1 UNL 1 1.869 -2.824 -4.681 1.00 0.00 H HETATM 252 HA2 UNL 1 1.129 -2.648 -3.208 1.00 0.00 H HETATM 253 HA3 UNL 1 -2.461 -2.575 -2.000 1.00 0.00 H HETATM 254 HA4 UNL 1 -2.368 -1.852 0.333 1.00 0.00 H HETATM 255 HA5 UNL 1 -0.727 -1.244 0.014 1.00 0.00 H HETATM 256 HA6 UNL 1 -2.866 0.164 -0.307 1.00 0.00 H HETATM 257 HA7 UNL 1 -0.622 -3.440 0.169 1.00 0.00 H HETATM 258 HA8 UNL 1 -2.182 -4.828 0.175 1.00 0.00 H HETATM 259 HA9 UNL 1 0.122 -5.430 -1.577 1.00 0.00 H HETATM 260 HB0 UNL 1 1.919 -5.572 -1.322 1.00 0.00 H HETATM 261 HB1 UNL 1 3.669 -2.753 -2.797 1.00 0.00 H HETATM 262 HB2 UNL 1 3.972 -3.882 -5.082 1.00 0.00 H HETATM 263 HB3 UNL 1 5.198 -4.938 -4.332 1.00 0.00 H HETATM 264 HB4 UNL 1 6.460 -3.370 -4.849 1.00 0.00 H HETATM 265 HB5 UNL 1 5.527 -4.956 -1.731 1.00 0.00 H HETATM 266 HB6 UNL 1 5.894 -2.130 -1.943 1.00 0.00 H HETATM 267 HB7 UNL 1 4.367 -2.414 -0.567 1.00 0.00 H HETATM 268 HB8 UNL 1 5.379 -1.721 0.555 1.00 0.00 H HETATM 269 HB9 UNL 1 5.858 -1.667 4.219 1.00 0.00 H HETATM 270 HC0 UNL 1 5.125 0.168 1.878 1.00 0.00 H HETATM 271 HC1 UNL 1 4.133 -0.305 3.319 1.00 0.00 H HETATM 272 HC2 UNL 1 5.256 0.967 4.546 1.00 0.00 H HETATM 273 HC3 UNL 1 7.564 -0.170 2.351 1.00 0.00 H HETATM 274 HC4 UNL 1 8.581 -1.702 4.437 1.00 0.00 H HETATM 275 HC5 UNL 1 7.915 -3.162 2.793 1.00 0.00 H HETATM 276 HC6 UNL 1 9.960 -2.615 2.604 1.00 0.00 H HETATM 277 HC7 UNL 1 7.562 -1.371 0.332 1.00 0.00 H HETATM 278 HC8 UNL 1 7.436 -4.113 -0.007 1.00 0.00 H HETATM 279 HC9 UNL 1 3.475 -5.133 0.277 1.00 0.00 H HETATM 280 HD0 UNL 1 1.635 -3.881 0.731 1.00 0.00 H HETATM 281 HD1 UNL 1 0.212 -4.721 -3.796 1.00 0.00 H HETATM 282 HD2 UNL 1 -2.058 -4.921 -3.911 1.00 0.00 H HETATM 283 HD3 UNL 1 0.537 4.482 -2.990 1.00 0.00 H HETATM 284 HD4 UNL 1 2.305 4.348 -1.103 1.00 0.00 H HETATM 285 HD5 UNL 1 -3.923 4.074 -1.908 1.00 0.00 H HETATM 286 HD6 UNL 1 -2.391 4.531 -4.331 1.00 0.00 H CONECT 1 2 151 152 153 CONECT 2 3 4 4 CONECT 3 154 CONECT 4 5 CONECT 5 6 149 155 CONECT 6 7 22 156 CONECT 7 8 CONECT 8 9 20 157 CONECT 9 10 12 158 CONECT 10 11 159 160 CONECT 11 161 CONECT 12 13 CONECT 13 14 15 162 CONECT 14 163 CONECT 15 16 20 164 CONECT 16 17 165 CONECT 17 18 18 19 CONECT 19 166 CONECT 20 21 167 CONECT 21 168 CONECT 22 23 CONECT 23 24 26 169 CONECT 24 25 170 171 CONECT 25 172 CONECT 26 27 149 173 CONECT 27 28 CONECT 28 29 147 174 CONECT 29 30 CONECT 30 31 88 175 CONECT 31 32 176 177 CONECT 32 33 CONECT 33 34 86 178 CONECT 34 35 CONECT 35 36 60 179 CONECT 36 37 180 181 CONECT 37 38 CONECT 38 39 47 182 CONECT 39 40 CONECT 40 41 43 183 CONECT 41 42 184 185 CONECT 42 186 CONECT 43 44 45 187 CONECT 44 188 CONECT 45 46 47 189 CONECT 46 190 CONECT 47 48 191 CONECT 48 49 CONECT 49 50 58 192 CONECT 50 51 CONECT 51 52 54 193 CONECT 52 53 194 195 CONECT 53 196 CONECT 54 55 56 197 CONECT 55 198 CONECT 56 57 58 199 CONECT 57 200 CONECT 58 59 201 CONECT 59 202 CONECT 60 61 62 203 CONECT 61 204 CONECT 62 63 86 205 CONECT 63 64 CONECT 64 65 73 206 CONECT 65 66 CONECT 66 67 69 207 CONECT 67 68 208 209 CONECT 68 210 CONECT 69 70 71 211 CONECT 70 212 CONECT 71 72 73 213 CONECT 72 214 CONECT 73 74 215 CONECT 74 75 CONECT 75 76 84 216 CONECT 76 77 CONECT 77 78 80 217 CONECT 78 79 218 219 CONECT 79 220 CONECT 80 81 82 221 CONECT 81 222 CONECT 82 83 84 223 CONECT 83 224 CONECT 84 85 225 CONECT 85 226 CONECT 86 87 227 CONECT 87 228 CONECT 88 89 90 229 CONECT 89 230 CONECT 90 91 147 231 CONECT 91 92 CONECT 92 93 101 232 CONECT 93 94 CONECT 94 95 97 233 CONECT 95 96 234 235 CONECT 96 236 CONECT 97 98 99 237 CONECT 98 238 CONECT 99 100 101 239 CONECT 100 240 CONECT 101 102 241 CONECT 102 103 CONECT 103 104 112 242 CONECT 104 105 CONECT 105 106 108 243 CONECT 106 107 244 245 CONECT 107 246 CONECT 108 109 110 247 CONECT 109 248 CONECT 110 111 112 249 CONECT 111 250 CONECT 112 113 251 CONECT 113 114 CONECT 114 115 145 252 CONECT 115 116 CONECT 116 117 119 253 CONECT 117 118 254 255 CONECT 118 256 CONECT 119 120 121 257 CONECT 120 258 CONECT 121 122 145 259 CONECT 122 123 CONECT 123 124 143 260 CONECT 124 125 CONECT 125 126 128 261 CONECT 126 127 262 263 CONECT 127 264 CONECT 128 129 130 265 CONECT 129 266 CONECT 130 131 143 267 CONECT 131 132 CONECT 132 133 141 268 CONECT 133 134 CONECT 134 135 137 269 CONECT 135 136 270 271 CONECT 136 272 CONECT 137 138 139 273 CONECT 138 274 CONECT 139 140 141 275 CONECT 140 276 CONECT 141 142 277 CONECT 142 278 CONECT 143 144 279 CONECT 144 280 CONECT 145 146 281 CONECT 146 282 CONECT 147 148 283 CONECT 148 284 CONECT 149 150 285 CONECT 150 286 END SMILES for HMDB0304372 (Glc2Man9GlcNAc2)[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O INCHI for HMDB0304372 (Glc2Man9GlcNAc2)InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 3D Structure for HMDB0304372 (Glc2Man9GlcNAc2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H136N2O67 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2209.926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2208.729631927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WOMWJXMMBBXOSE-RRGLVIGNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB030888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 90657567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
