Showing NP-Card for Glc3Man9GlcNAc2 (NP0334362)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 23:20:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 23:20:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334362 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glc3Man9GlcNAc2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glc3man9glcnac2 is a member of the class of compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Glc3man9glcnac2 is soluble (in water) and a weakly acidic compound (based on its pKa). Glc3man9glcnac2 can be found in a number of food items such as kohlrabi, mentha (mint), common hazelnut, and cardoon, which makes glc3man9glcnac2 a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334362 (Glc3Man9GlcNAc2)
Mrv1533007131517152D
231244 0 0 1 0 999 V2000
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M END
3D SDF for NP0334362 (Glc3Man9GlcNAc2)
Mrv1533007131517152D
231244 0 0 1 0 999 V2000
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43113 1 6 0 0 0
44114 1 6 0 0 0
45115 1 1 0 0 0
46116 1 6 0 0 0
47117 1 1 0 0 0
48118 1 6 0 0 0
49119 1 1 0 0 0
50120 1 1 0 0 0
51121 1 6 0 0 0
122 52 1 0 0 0 0
53123 1 6 0 0 0
54124 1 1 0 0 0
55125 1 6 0 0 0
56126 1 6 0 0 0
57127 1 1 0 0 0
58128 1 1 0 0 0
59129 1 1 0 0 0
130 60 1 0 0 0 0
61131 1 1 0 0 0
132 73 1 0 0 0 0
133 87 2 0 0 0 0
134 87 1 0 0 0 0
135 14 1 0 0 0 0
75135 1 6 0 0 0
136 15 1 0 0 0 0
83136 1 1 0 0 0
137 27 1 0 0 0 0
137 73 1 0 0 0 0
138 17 1 0 0 0 0
138 76 1 0 0 0 0
139 18 1 0 0 0 0
139 77 1 0 0 0 0
140 19 1 0 0 0 0
140 78 1 0 0 0 0
141 24 1 0 0 0 0
141 79 1 0 0 0 0
142 25 1 0 0 0 0
142 80 1 0 0 0 0
143 26 1 0 0 0 0
143 81 1 0 0 0 0
144 20 1 0 0 0 0
144 83 1 0 0 0 0
145 21 1 0 0 0 0
145 84 1 0 0 0 0
146 22 1 0 0 0 0
146 85 1 0 0 0 0
147 23 1 0 0 0 0
147 86 1 0 0 0 0
148 28 1 0 0 0 0
148 74 1 0 0 0 0
149 29 1 0 0 0 0
149 75 1 0 0 0 0
150 30 1 0 0 0 0
150 82 1 0 0 0 0
151 62 1 0 0 0 0
151 74 1 0 0 0 0
152 63 1 0 0 0 0
82152 1 1 0 0 0
64153 1 1 0 0 0
76153 1 1 0 0 0
65154 1 1 0 0 0
79154 1 1 0 0 0
155 66 1 0 0 0 0
80155 1 1 0 0 0
67156 1 6 0 0 0
84156 1 6 0 0 0
68157 1 6 0 0 0
85157 1 1 0 0 0
69158 1 6 0 0 0
77158 1 1 0 0 0
70159 1 1 0 0 0
78159 1 1 0 0 0
160 71 1 0 0 0 0
81160 1 1 0 0 0
161 72 1 0 0 0 0
86161 1 1 0 0 0
17162 1 1 0 0 0
18163 1 1 0 0 0
19164 1 1 0 0 0
20165 1 1 0 0 0
21166 1 6 0 0 0
22167 1 1 0 0 0
23168 1 1 0 0 0
24169 1 1 0 0 0
25170 1 1 0 0 0
26171 1 1 0 0 0
172 27 1 0 0 0 0
28173 1 1 0 0 0
29174 1 6 0 0 0
30175 1 6 0 0 0
31176 1 1 0 0 0
32177 1 6 0 0 0
33178 1 6 0 0 0
34179 1 6 0 0 0
35180 1 6 0 0 0
36181 1 6 0 0 0
37182 1 1 0 0 0
38183 1 6 0 0 0
39184 1 6 0 0 0
40185 1 6 0 0 0
41186 1 6 0 0 0
42187 1 6 0 0 0
43188 1 1 0 0 0
44189 1 1 0 0 0
45190 1 6 0 0 0
46191 1 1 0 0 0
47192 1 1 0 0 0
48193 1 1 0 0 0
49194 1 1 0 0 0
50195 1 1 0 0 0
51196 1 6 0 0 0
197 52 1 0 0 0 0
53198 1 1 0 0 0
54199 1 6 0 0 0
55200 1 1 0 0 0
56201 1 1 0 0 0
57202 1 6 0 0 0
58203 1 6 0 0 0
59204 1 6 0 0 0
205 60 1 0 0 0 0
61206 1 6 0 0 0
207 62 1 0 0 0 0
208 63 1 0 0 0 0
64209 1 1 0 0 0
65210 1 1 0 0 0
211 66 1 0 0 0 0
67212 1 6 0 0 0
68213 1 6 0 0 0
69214 1 1 0 0 0
70215 1 6 0 0 0
216 71 1 0 0 0 0
217 72 1 0 0 0 0
218 73 1 0 0 0 0
219 74 1 0 0 0 0
75220 1 1 0 0 0
76221 1 6 0 0 0
77222 1 6 0 0 0
78223 1 6 0 0 0
79224 1 6 0 0 0
80225 1 6 0 0 0
81226 1 6 0 0 0
82227 1 6 0 0 0
83228 1 6 0 0 0
84229 1 1 0 0 0
85230 1 6 0 0 0
86231 1 6 0 0 0
M END
> <DATABASE_ID>
NP0334362
> <DATABASE_NAME>
NP-MRD
> <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@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([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/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,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-,81-,82+,83+,84-,85-,86-/m1/s1
> <INCHI_KEY>
BWOCSLIXPIONPQ-YFSWHRNGSA-N
> <FORMULA>
C87H146N2O72
> <MOLECULAR_WEIGHT>
2372.067
> <EXACT_MASS>
2370.782455349
> <JCHEM_ACCEPTOR_COUNT>
73
> <JCHEM_ATOM_COUNT>
307
> <JCHEM_AVERAGE_POLARIZABILITY>
215.60710423004195
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
45
> <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)-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}-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>
-1.25
> <JCHEM_LOGP>
-25.236471792000003
> <ALOGPS_LOGS>
-0.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.5277375357078276
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3343834200925
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9542149685442736
> <JCHEM_POLAR_SURFACE_AREA>
1180.790000000001
> <JCHEM_REFRACTIVITY>
476.87509999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.03e+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)-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}-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
$$$$
PDB for NP0334362 (Glc3Man9GlcNAc2)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 4.199 -49.441 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 -49.280 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.669 -41.580 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 -37.730 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.336 -48.510 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.670 -42.350 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.336 -30.030 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -53.130 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.001 -51.590 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -43.890 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 -42.350 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.129 -49.742 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 -48.510 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 -30.800 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 -42.350 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 -36.960 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.336 -46.970 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.337 -41.580 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 -30.800 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.669 -35.420 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -53.900 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.667 -50.820 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.667 -41.580 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.667 -44.660 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 -55.440 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 -49.280 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 -49.280 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.335 -35.420 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.337 -40.040 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.669 -46.200 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 -34.650 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.667 -40.040 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.001 -43.890 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 -53.900 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -48.510 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.001 -48.510 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.667 -30.800 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.003 -39.270 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.669 -44.660 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.001 -46.970 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.667 -32.340 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 -40.040 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.002 -36.960 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.334 -53.130 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.667 -49.280 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.002 -35.420 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.334 -39.270 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.335 -44.660 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.668 -43.890 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.669 -40.040 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.334 -56.210 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 -50.820 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 -41.580 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 1.334 -33.110 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.668 -33.110 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -9.336 -37.730 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.001 -46.970 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.668 -42.350 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 2.667 -36.960 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.669 -41.580 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.334 -57.750 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 1.334 -48.510 0.000 0.00 0.00 N+0 HETATM 89 N UNK 0 -1.334 -56.210 0.000 0.00 0.00 N+0 HETATM 90 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 9.336 -48.510 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -0.872 -28.952 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 12.003 -42.350 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 8.002 -36.960 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -10.669 -49.280 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -16.004 -41.580 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -8.002 -26.180 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -12.003 -33.110 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 5.335 -53.900 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -4.001 -53.130 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 2.667 -50.820 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 5.335 -50.820 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 10.669 -44.660 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -14.670 -39.270 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -12.003 -46.970 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -9.336 -33.110 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 4.001 -39.270 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -4.001 -42.350 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -1.334 -53.130 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -1.334 -46.970 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 2.667 -49.280 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 8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -12.003 -37.730 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -12.003 -43.890 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 2.667 -46.200 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 4.199 -32.179 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -1.334 -39.270 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 -6.668 -37.730 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -6.668 -46.970 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 1.334 -57.750 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -2.667 -58.520 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 0.000 -58.520 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 -1.334 -42.350 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 5.335 -41.580 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 2.667 -55.440 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 6.668 -46.970 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 0.000 -32.340 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 -8.002 -32.340 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 -10.669 -36.960 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 8.002 -41.580 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 4.001 -37.730 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 -12.003 -42.350 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 -1.334 -51.590 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 1.334 -42.350 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 -2.667 -46.200 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 1.334 -51.590 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 -4.001 -48.510 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 -6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 1.334 -37.730 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 -6.668 -43.890 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 5.335 -44.660 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 1.334 -34.650 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 -9.336 -39.270 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 -9.336 -42.350 0.000 0.00 0.00 O+0 HETATM 162 H UNK 0 -2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 6.668 -50.050 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 0.000 -29.260 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 10.669 -43.120 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.669 -47.740 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -14.670 -40.810 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.669 -33.880 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 2.667 -52.360 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.001 -50.050 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 4.001 -40.810 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.667 -43.120 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.334 -54.670 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 0.000 -47.740 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 0.000 -20.020 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 9.336 -45.430 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.337 -38.500 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.003 -45.430 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.667 -24.640 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.002 -33.880 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 2.667 -38.500 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 0.000 -52.360 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 1.334 -31.570 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 4.001 -36.190 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.003 -40.810 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.669 -43.120 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 0.000 -38.500 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.334 -26.950 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.001 -31.570 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 1.334 -54.670 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.334 -50.050 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.001 -26.950 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.336 -36.190 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.669 -38.500 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.336 -45.430 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 0.000 -56.980 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 1.334 -50.050 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 0.000 -24.640 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 4.565 -44.866 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 0.000 -33.880 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 -8.002 -38.500 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 1.127 -36.960 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 -9.336 -40.810 0.000 0.00 0.00 H+0 CONECT 1 16 CONECT 2 17 90 CONECT 3 18 91 CONECT 4 19 92 CONECT 5 20 93 CONECT 6 21 94 CONECT 7 22 95 CONECT 8 23 96 CONECT 9 24 97 CONECT 10 25 98 CONECT 11 26 99 CONECT 12 27 100 CONECT 13 28 101 CONECT 14 30 135 CONECT 15 29 136 CONECT 16 1 88 102 CONECT 17 2 33 138 162 CONECT 18 3 34 139 163 CONECT 19 4 35 140 164 CONECT 20 5 36 144 165 CONECT 21 6 37 145 166 CONECT 22 7 39 146 167 CONECT 23 8 38 147 168 CONECT 24 9 40 141 169 CONECT 25 10 41 142 170 CONECT 26 11 42 143 171 CONECT 27 12 62 137 172 CONECT 28 13 63 148 173 CONECT 29 15 43 149 174 CONECT 30 14 44 150 175 CONECT 31 45 73 89 176 CONECT 32 46 74 88 177 CONECT 33 17 47 103 178 CONECT 34 18 48 104 179 CONECT 35 19 49 105 180 CONECT 36 20 50 106 181 CONECT 37 21 51 107 182 CONECT 38 23 52 108 183 CONECT 39 22 53 109 184 CONECT 40 24 64 110 185 CONECT 41 25 65 111 186 CONECT 42 26 66 112 187 CONECT 43 29 67 113 188 CONECT 44 30 68 114 189 CONECT 45 31 62 115 190 CONECT 46 32 63 116 191 CONECT 47 33 54 117 192 CONECT 48 34 55 118 193 CONECT 49 35 56 119 194 CONECT 50 36 69 120 195 CONECT 51 37 70 121 196 CONECT 52 38 71 122 197 CONECT 53 39 72 123 198 CONECT 54 47 76 124 199 CONECT 55 48 77 125 200 CONECT 56 49 78 126 201 CONECT 57 67 75 127 202 CONECT 58 64 79 128 203 CONECT 59 65 80 129 204 CONECT 60 66 81 130 205 CONECT 61 68 82 131 206 CONECT 62 27 45 151 207 CONECT 63 28 46 152 208 CONECT 64 40 58 153 209 CONECT 65 41 59 154 210 CONECT 66 42 60 155 211 CONECT 67 43 57 156 212 CONECT 68 44 61 157 213 CONECT 69 50 83 158 214 CONECT 70 51 84 159 215 CONECT 71 52 86 160 216 CONECT 72 53 85 161 217 CONECT 73 31 132 137 218 CONECT 74 32 148 151 219 CONECT 75 57 135 149 220 CONECT 76 54 138 153 221 CONECT 77 55 139 158 222 CONECT 78 56 140 159 223 CONECT 79 58 141 154 224 CONECT 80 59 142 155 225 CONECT 81 60 143 160 226 CONECT 82 61 150 152 227 CONECT 83 69 136 144 228 CONECT 84 70 145 156 229 CONECT 85 72 146 157 230 CONECT 86 71 147 161 231 CONECT 87 89 133 134 CONECT 88 16 32 CONECT 89 31 87 CONECT 90 2 CONECT 91 3 CONECT 92 4 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 13 CONECT 102 16 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 60 CONECT 131 61 CONECT 132 73 CONECT 133 87 CONECT 134 87 CONECT 135 14 75 CONECT 136 15 83 CONECT 137 27 73 CONECT 138 17 76 CONECT 139 18 77 CONECT 140 19 78 CONECT 141 24 79 CONECT 142 25 80 CONECT 143 26 81 CONECT 144 20 83 CONECT 145 21 84 CONECT 146 22 85 CONECT 147 23 86 CONECT 148 28 74 CONECT 149 29 75 CONECT 150 30 82 CONECT 151 62 74 CONECT 152 63 82 CONECT 153 64 76 CONECT 154 65 79 CONECT 155 66 80 CONECT 156 67 84 CONECT 157 68 85 CONECT 158 69 77 CONECT 159 70 78 CONECT 160 71 81 CONECT 161 72 86 CONECT 162 17 CONECT 163 18 CONECT 164 19 CONECT 165 20 CONECT 166 21 CONECT 167 22 CONECT 168 23 CONECT 169 24 CONECT 170 25 CONECT 171 26 CONECT 172 27 CONECT 173 28 CONECT 174 29 CONECT 175 30 CONECT 176 31 CONECT 177 32 CONECT 178 33 CONECT 179 34 CONECT 180 35 CONECT 181 36 CONECT 182 37 CONECT 183 38 CONECT 184 39 CONECT 185 40 CONECT 186 41 CONECT 187 42 CONECT 188 43 CONECT 189 44 CONECT 190 45 CONECT 191 46 CONECT 192 47 CONECT 193 48 CONECT 194 49 CONECT 195 50 CONECT 196 51 CONECT 197 52 CONECT 198 53 CONECT 199 54 CONECT 200 55 CONECT 201 56 CONECT 202 57 CONECT 203 58 CONECT 204 59 CONECT 205 60 CONECT 206 61 CONECT 207 62 CONECT 208 63 CONECT 209 64 CONECT 210 65 CONECT 211 66 CONECT 212 67 CONECT 213 68 CONECT 214 69 CONECT 215 70 CONECT 216 71 CONECT 217 72 CONECT 218 73 CONECT 219 74 CONECT 220 75 CONECT 221 76 CONECT 222 77 CONECT 223 78 CONECT 224 79 CONECT 225 80 CONECT 226 81 CONECT 227 82 CONECT 228 83 CONECT 229 84 CONECT 230 85 CONECT 231 86 MASTER 0 0 0 0 0 0 0 0 231 0 488 0 END SMILES for NP0334362 (Glc3Man9GlcNAc2)[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@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([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 NP0334362 (Glc3Man9GlcNAc2)InChI=1S/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,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-,81-,82+,83+,84-,85-,86-/m1/s1 3D Structure for NP0334362 (Glc3Man9GlcNAc2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C87H146N2O72 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2372.0670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2370.78246 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-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}-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)-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}-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@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([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/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,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-,81-,82+,83+,84-,85-,86-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BWOCSLIXPIONPQ-YFSWHRNGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB030889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 90658561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
