Showing NP-Card for Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc (NP0087586)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 16:53:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 16:53:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0087586 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
Mrv0541 02231220462D
154164 0 0 1 0 999 V2000
18.8189 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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20.9623 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8175 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.2925 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.6781 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6754 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6754 -11.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61145 2 0 0 0 0
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74 63 1 1 0 0 0
63138 1 0 0 0 0
88 64 1 1 0 0 0
64140 1 0 0 0 0
91 65 1 6 0 0 0
65141 1 0 0 0 0
101 66 1 1 0 0 0
66144 1 0 0 0 0
110 67 1 1 0 0 0
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129 68 1 6 0 0 0
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70 76 1 0 0 0 0
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71 75 1 0 0 0 0
71 81 1 0 0 0 0
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74 75 1 0 0 0 0
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149152 1 0 0 0 0
M END
3D MOL for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
RDKit 3D
290300 0 0 0 0 0 0 0 0999 V2000
1.0109 -0.6655 11.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 -0.9961 10.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 -1.5639 10.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -0.6960 9.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 -1.0134 7.8824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2683 0.2964 7.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4806 0.3282 5.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 0.4064 5.7621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3214 0.3933 4.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5110 -0.0239 3.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 1.0381 2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 0.9972 1.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9186 0.0230 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 0.0927 0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3675 -0.1438 -1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 -1.4530 -1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1705 -1.6966 -1.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4953 -3.1074 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -3.2327 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -1.5143 -2.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -1.0016 -3.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2018 -0.8158 -5.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 0.5470 -5.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9887 0.9604 -6.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6452 1.6790 -6.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 1.9128 -7.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 1.7771 -7.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 2.6415 -6.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7874 3.4446 -5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 1.9141 -5.5886 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8447 1.7573 -6.2761 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0630 2.2955 -5.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2848 2.0693 -6.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0992 2.9627 -4.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 0.5534 -5.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4247 0.0831 -4.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -1.9114 -3.9225 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4673 -1.4600 -4.8848 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 -2.2747 -6.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -1.9449 -7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.3781 -6.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -2.0193 -2.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4264 -3.3412 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 1.2897 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0204 1.4539 -0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 2.5501 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
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43191 1 0
37185 1 6
38186 1 0
40187 1 0
40188 1 0
40189 1 0
21170 1 1
23171 1 1
35183 1 6
36184 1 0
30178 1 1
31179 1 0
33180 1 0
33181 1 0
33182 1 0
28176 1 6
29177 1 0
24172 1 6
25173 1 0
25174 1 0
26175 1 0
17166 1 1
18167 1 0
18168 1 0
19169 1 0
44192 1 1
45193 1 0
46194 1 1
48195 1 1
50196 1 6
51197 1 0
51198 1 0
52199 1 0
53200 1 1
54201 1 0
55202 1 6
56203 1 0
57204 1 6
59205 1 1
61206 1 6
62207 1 0
62208 1 0
63209 1 0
64210 1 1
66211 1 1
68212 1 1
69213 1 0
69214 1 0
70215 1 0
71216 1 1
72217 1 0
73218 1 1
79220 1 0
79221 1 0
80222 1 6
81223 1 0
82224 1 1
83225 1 0
85226 1 0
85227 1 0
85228 1 0
87229 1 6
88230 1 6
89231 1 0
90232 1 1
91233 1 0
92234 1 0
92235 1 0
93236 1 0
78219 1 0
95237 1 6
96238 1 0
97239 1 6
98240 1 0
99241 1 1
100242 1 0
102243 1 0
102244 1 0
102245 1 0
104246 1 6
105247 1 0
115256 1 1
116257 1 0
116258 1 0
117259 1 0
149287 1 6
150288 1 0
132269 1 0
142280 1 6
143281 1 0
144282 1 1
145283 1 0
146284 1 0
146285 1 0
147286 1 0
M END
3D SDF for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
Mrv0541 02231220462D
154164 0 0 1 0 999 V2000
18.8189 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5471 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2478 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -17.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4050 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8327 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -16.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -6.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0242 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3886 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -14.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6893 -17.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5300 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7615 -10.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -4.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -13.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1057 -10.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -10.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -18.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -4.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5333 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -13.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -14.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8189 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6754 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1043 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3900 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -15.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8175 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.1057 -11.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5320 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3900 -9.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -9.4316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -16.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5333 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2465 -7.7816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8201 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8175 -6.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5471 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9610 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9761 -16.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5320 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6425 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0550 -6.2420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4050 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -5.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8327 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6768 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -16.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -6.2420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -17.5711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.6781 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -7.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5740 -10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4037 -17.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1175 -5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -19.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -11.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -9.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -11.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -14.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -20.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -15.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9756 -17.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3850 -6.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
69 1 1 1 0 0 0
76 1 1 1 0 0 0
70 2 1 6 0 0 0
79 2 1 6 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
78 4 1 1 0 0 0
80 4 1 1 0 0 0
5 79 1 0 0 0 0
5 81 1 0 0 0 0
71 6 1 1 0 0 0
87 6 1 1 0 0 0
7 76 1 0 0 0 0
7 98 1 0 0 0 0
82 8 1 1 0 0 0
93 8 1 6 0 0 0
85 9 1 6 0 0 0
105 9 1 6 0 0 0
89 10 1 6 0 0 0
102 10 1 6 0 0 0
11 94 1 0 0 0 0
11100 1 0 0 0 0
12 93 1 0 0 0 0
12104 1 0 0 0 0
13 87 1 0 0 0 0
13108 1 0 0 0 0
96 14 1 1 0 0 0
97 14 1 1 0 0 0
15 96 1 0 0 0 0
15103 1 0 0 0 0
16102 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
113 17 1 6 0 0 0
18105 1 0 0 0 0
18117 1 0 0 0 0
100 19 1 6 0 0 0
119 19 1 6 0 0 0
20113 1 0 0 0 0
20121 1 0 0 0 0
72 21 1 6 0 0 0
73 22 1 1 0 0 0
75 23 1 6 0 0 0
83 24 1 6 0 0 0
84 25 1 6 0 0 0
86 26 1 6 0 0 0
90 27 1 1 0 0 0
92 28 1 1 0 0 0
95 29 1 1 0 0 0
99 30 1 1 0 0 0
107 31 1 6 0 0 0
109 32 1 6 0 0 0
33126 1 0 0 0 0
33136 1 0 0 0 0
115 34 1 6 0 0 0
116 35 1 1 0 0 0
118 36 1 6 0 0 0
120 37 1 6 0 0 0
38122 1 0 0 0 0
123 39 1 1 0 0 0
124 40 1 1 0 0 0
41125 1 0 0 0 0
42127 1 0 0 0 0
43128 1 0 0 0 0
44130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 0 0 0 0
133 47 1 1 0 0 0
48134 1 0 0 0 0
135 49 1 6 0 0 0
50136 1 0 0 0 0
51131 2 0 0 0 0
52134 2 0 0 0 0
53137 1 0 0 0 0
54139 1 0 0 0 0
55138 2 0 0 0 0
56142 1 0 0 0 0
57143 1 0 0 0 0
58140 2 0 0 0 0
59141 2 0 0 0 0
60144 2 0 0 0 0
61145 2 0 0 0 0
62149 2 0 0 0 0
74 63 1 1 0 0 0
63138 1 0 0 0 0
88 64 1 1 0 0 0
64140 1 0 0 0 0
91 65 1 6 0 0 0
65141 1 0 0 0 0
101 66 1 1 0 0 0
66144 1 0 0 0 0
110 67 1 1 0 0 0
67145 1 0 0 0 0
129 68 1 6 0 0 0
68149 1 0 0 0 0
69 72 1 0 0 0 0
69 73 1 0 0 0 0
70 76 1 0 0 0 0
70 83 1 0 0 0 0
71 75 1 0 0 0 0
71 81 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
77112 1 1 0 0 0
80 84 1 0 0 0 0
80 94 1 0 0 0 0
81122 1 6 0 0 0
82 86 1 0 0 0 0
82 95 1 0 0 0 0
83 92 1 0 0 0 0
84 88 1 0 0 0 0
85 90 1 0 0 0 0
85103 1 0 0 0 0
86 87 1 0 0 0 0
88100 1 0 0 0 0
89 99 1 0 0 0 0
89109 1 0 0 0 0
90 91 1 0 0 0 0
91 96 1 0 0 0 0
92 98 1 0 0 0 0
93106 1 0 0 0 0
93131 1 0 0 0 0
94125 1 6 0 0 0
95108 1 0 0 0 0
97113 1 0 0 0 0
97116 1 0 0 0 0
98127 1 6 0 0 0
99105 1 0 0 0 0
101104 1 0 0 0 0
101107 1 0 0 0 0
102114 1 0 0 0 0
102134 1 0 0 0 0
103128 1 1 0 0 0
104120 1 0 0 0 0
104153 1 1 0 0 0
106107 1 0 0 0 0
108130 1 1 0 0 0
109117 1 0 0 0 0
110111 1 0 0 0 0
110115 1 0 0 0 0
111123 1 0 0 0 0
111154 1 1 0 0 0
114115 1 0 0 0 0
116118 1 0 0 0 0
117132 1 6 0 0 0
118121 1 0 0 0 0
119124 1 0 0 0 0
119126 1 0 0 0 0
120133 1 0 0 0 0
121137 1 1 0 0 0
123135 1 0 0 0 0
124129 1 0 0 0 0
126139 1 1 0 0 0
129136 1 0 0 0 0
133142 1 0 0 0 0
135143 1 0 0 0 0
138146 1 0 0 0 0
140147 1 0 0 0 0
141148 1 0 0 0 0
144150 1 0 0 0 0
145151 1 0 0 0 0
149152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0087586
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,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+,83-,84-/m0/s1
> <INCHI_KEY>
RDUPXSKIKTZZLY-FKVHUISKSA-N
> <FORMULA>
C84H138N6O62
> <MOLECULAR_WEIGHT>
2223.9975
> <EXACT_MASS>
2222.78300501
> <JCHEM_ACCEPTOR_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
211.63889377157227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
39
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-1.30
> <JCHEM_LOGP>
-23.05583305133333
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1388947761774175
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5368347865456418
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9551161287021417
> <JCHEM_POLAR_SURFACE_AREA>
1070.1600000000008
> <JCHEM_REFRACTIVITY>
460.1775999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)PDB for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 35.129 -24.536 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 32.461 -26.076 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 39.130 -22.226 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 40.463 -24.536 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 31.127 -28.386 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 27.126 -29.156 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 36.462 -26.846 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 21.792 -29.156 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 31.127 -14.526 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 25.793 -14.526 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 44.464 -23.766 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 19.688 -31.259 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 25.793 -26.846 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 36.462 -17.606 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 35.129 -15.296 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 27.333 -12.986 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 39.130 -19.146 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 29.794 -16.836 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 45.798 -21.456 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 40.463 -16.836 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 35.129 -21.456 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 37.796 -26.076 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 27.126 -26.076 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 32.461 -29.156 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 40.463 -21.456 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 24.459 -30.696 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 31.127 -17.606 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 35.129 -30.696 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 21.792 -26.076 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 28.460 -12.986 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 23.689 -33.569 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 25.793 -17.606 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 49.799 -22.226 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 25.023 -8.984 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 36.462 -14.526 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 39.130 -12.986 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 18.354 -35.109 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 31.127 -31.466 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 30.413 -12.986 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 45.798 -24.536 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 44.464 -26.846 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 39.130 -28.386 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 32.461 -12.216 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 25.793 -23.766 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 18.712 -29.156 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 27.126 -19.916 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 17.021 -31.259 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 23.125 -12.986 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 29.643 -8.984 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 51.132 -24.536 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 21.022 -27.822 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 24.459 -15.296 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 41.797 -12.986 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 49.799 -19.146 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 32.461 -24.536 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 14.353 -32.799 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 32.723 -8.984 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 45.798 -19.916 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 31.288 -20.058 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.689 -35.109 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 25.793 -7.651 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 51.132 -26.076 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 29.794 -24.536 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 43.131 -19.916 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 33.795 -19.146 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 21.022 -35.109 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 28.103 -8.984 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 48.465 -26.076 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 36.462 -23.766 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.795 -26.846 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 28.460 -28.386 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 36.462 -22.226 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 37.796 -24.536 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 29.794 -26.076 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 28.460 -26.846 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 35.129 -26.076 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.796 -21.456 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 39.130 -23.766 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 31.127 -26.846 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 41.797 -23.766 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.794 -29.156 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 23.125 -28.386 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 33.795 -28.386 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 41.797 -22.226 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.461 -15.296 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.459 -29.156 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.793 -28.386 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 43.131 -21.456 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 27.126 -15.296 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 32.461 -16.836 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 33.795 -17.606 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 35.129 -29.156 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 21.022 -30.489 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 43.131 -24.536 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.125 -26.846 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 35.129 -16.836 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 37.796 -16.836 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 36.462 -28.386 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 28.460 -14.526 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 44.464 -22.226 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.022 -33.569 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 25.793 -12.986 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 33.795 -14.526 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.688 -32.799 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 29.794 -15.296 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 22.355 -31.259 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 22.355 -32.799 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 24.459 -26.076 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 27.126 -16.836 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 27.333 -10.318 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 28.103 -11.652 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 37.796 -19.916 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 39.130 -17.606 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 25.023 -11.652 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 25.793 -10.318 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 37.796 -15.296 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 28.460 -17.606 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 39.130 -14.526 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 47.132 -22.226 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 18.354 -33.569 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 40.463 -15.296 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 29.794 -30.696 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 29.643 -11.652 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 47.132 -23.766 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 43.131 -26.076 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 48.465 -21.456 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 37.796 -29.156 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 33.795 -12.986 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 48.465 -24.536 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 24.459 -24.536 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 20.252 -29.156 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 28.460 -19.146 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 17.021 -32.799 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 24.459 -13.756 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 30.413 -10.318 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 49.799 -23.766 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 41.797 -14.526 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 31.127 -23.766 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 48.465 -19.916 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 44.464 -19.146 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 32.805 -20.325 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 15.687 -33.569 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 31.953 -10.318 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 22.355 -35.879 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 27.333 -7.651 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 31.127 -22.226 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 44.464 -17.606 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 33.332 -21.772 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 49.799 -26.846 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 22.355 -37.419 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 28.103 -6.317 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 49.799 -28.386 0.000 0.00 0.00 C+0 HETATM 153 H UNK 0 18.621 -32.183 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 28.719 -12.719 0.000 0.00 0.00 H+0 CONECT 1 69 76 CONECT 2 70 79 CONECT 3 77 78 CONECT 4 78 80 CONECT 5 79 81 CONECT 6 71 87 CONECT 7 76 98 CONECT 8 82 93 CONECT 9 85 105 CONECT 10 89 102 CONECT 11 94 100 CONECT 12 93 104 CONECT 13 87 108 CONECT 14 96 97 CONECT 15 96 103 CONECT 16 102 111 CONECT 17 112 113 CONECT 18 105 117 CONECT 19 100 119 CONECT 20 113 121 CONECT 21 72 CONECT 22 73 CONECT 23 75 CONECT 24 83 CONECT 25 84 CONECT 26 86 CONECT 27 90 CONECT 28 92 CONECT 29 95 CONECT 30 99 CONECT 31 107 CONECT 32 109 CONECT 33 126 136 CONECT 34 115 CONECT 35 116 CONECT 36 118 CONECT 37 120 CONECT 38 122 CONECT 39 123 CONECT 40 124 CONECT 41 125 CONECT 42 127 CONECT 43 128 CONECT 44 130 CONECT 45 131 CONECT 46 132 CONECT 47 133 CONECT 48 134 CONECT 49 135 CONECT 50 136 CONECT 51 131 CONECT 52 134 CONECT 53 137 CONECT 54 139 CONECT 55 138 CONECT 56 142 CONECT 57 143 CONECT 58 140 CONECT 59 141 CONECT 60 144 CONECT 61 145 CONECT 62 149 CONECT 63 74 138 CONECT 64 88 140 CONECT 65 91 141 CONECT 66 101 144 CONECT 67 110 145 CONECT 68 129 149 CONECT 69 1 72 73 CONECT 70 2 76 83 CONECT 71 6 75 81 CONECT 72 21 69 77 CONECT 73 22 69 78 CONECT 74 63 75 79 CONECT 75 23 71 74 CONECT 76 1 7 70 CONECT 77 3 72 112 CONECT 78 3 4 73 CONECT 79 2 5 74 CONECT 80 4 84 94 CONECT 81 5 71 122 CONECT 82 8 86 95 CONECT 83 24 70 92 CONECT 84 25 80 88 CONECT 85 9 90 103 CONECT 86 26 82 87 CONECT 87 6 13 86 CONECT 88 64 84 100 CONECT 89 10 99 109 CONECT 90 27 85 91 CONECT 91 65 90 96 CONECT 92 28 83 98 CONECT 93 8 12 106 131 CONECT 94 11 80 125 CONECT 95 29 82 108 CONECT 96 14 15 91 CONECT 97 14 113 116 CONECT 98 7 92 127 CONECT 99 30 89 105 CONECT 100 11 19 88 CONECT 101 66 104 107 CONECT 102 10 16 114 134 CONECT 103 15 85 128 CONECT 104 12 101 120 153 CONECT 105 9 18 99 CONECT 106 93 107 CONECT 107 31 101 106 CONECT 108 13 95 130 CONECT 109 32 89 117 CONECT 110 67 111 115 CONECT 111 16 110 123 154 CONECT 112 17 77 CONECT 113 17 20 97 CONECT 114 102 115 CONECT 115 34 110 114 CONECT 116 35 97 118 CONECT 117 18 109 132 CONECT 118 36 116 121 CONECT 119 19 124 126 CONECT 120 37 104 133 CONECT 121 20 118 137 CONECT 122 38 81 CONECT 123 39 111 135 CONECT 124 40 119 129 CONECT 125 41 94 CONECT 126 33 119 139 CONECT 127 42 98 CONECT 128 43 103 CONECT 129 68 124 136 CONECT 130 44 108 CONECT 131 45 51 93 CONECT 132 46 117 CONECT 133 47 120 142 CONECT 134 48 52 102 CONECT 135 49 123 143 CONECT 136 33 50 129 CONECT 137 53 121 CONECT 138 55 63 146 CONECT 139 54 126 CONECT 140 58 64 147 CONECT 141 59 65 148 CONECT 142 56 133 CONECT 143 57 135 CONECT 144 60 66 150 CONECT 145 61 67 151 CONECT 146 138 CONECT 147 140 CONECT 148 141 CONECT 149 62 68 152 CONECT 150 144 CONECT 151 145 CONECT 152 149 CONECT 153 104 CONECT 154 111 MASTER 0 0 0 0 0 0 0 0 154 0 328 0 END 3D PDB for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)SMILES for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,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+,83-,84-/m0/s1 Structure for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
3D Structure for NP0087586 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C84H138N6O62 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2223.9975 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2222.78301 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,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+,83-,84-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDUPXSKIKTZZLY-FKVHUISKSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | HMDB0006625 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB024012 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9084725 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10909468 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
