Showing NP-Card for Neurosporaside (NP0009845)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:34:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neurosporaside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neurosporaside is found in Neurospora crassa. It was first documented in 2011 (PMID: 21425845). Based on a literature review very few articles have been published on Neurosporaside. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009845 (Neurosporaside)
Mrv1652307012120343D
217220 0 0 0 0 999 V2000
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48159 1 1 0 0 0
49160 1 0 0 0 0
50161 1 6 0 0 0
52162 1 6 0 0 0
54163 1 1 0 0 0
55164 1 0 0 0 0
55165 1 0 0 0 0
56166 1 0 0 0 0
57167 1 6 0 0 0
58168 1 0 0 0 0
59169 1 6 0 0 0
60170 1 0 0 0 0
61171 1 6 0 0 0
62172 1 0 0 0 0
63173 1 1 0 0 0
64174 1 0 0 0 0
65175 1 6 0 0 0
66176 1 0 0 0 0
67177 1 1 0 0 0
68178 1 0 0 0 0
69179 1 1 0 0 0
70180 1 0 0 0 0
71181 1 6 0 0 0
72182 1 0 0 0 0
73183 1 1 0 0 0
74184 1 0 0 0 0
75185 1 6 0 0 0
76186 1 0 0 0 0
77187 1 1 0 0 0
78188 1 0 0 0 0
79189 1 0 0 0 0
79190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
81193 1 0 0 0 0
81194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
83197 1 0 0 0 0
83198 1 0 0 0 0
84199 1 0 0 0 0
84200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
86203 1 0 0 0 0
86204 1 0 0 0 0
87205 1 0 0 0 0
87206 1 0 0 0 0
88207 1 0 0 0 0
88208 1 0 0 0 0
89209 1 0 0 0 0
89210 1 0 0 0 0
90211 1 0 0 0 0
90212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
92215 1 0 0 0 0
92216 1 0 0 0 0
92217 1 0 0 0 0
M END
3D MOL for NP0009845 (Neurosporaside)
RDKit 3D
217220 0 0 0 0 0 0 0 0999 V2000
6.9533 -0.3856 -1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 0.9016 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 0.6955 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5728 1.9893 -4.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 2.5656 -3.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 3.8767 -4.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 4.4943 -3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 5.8281 -4.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 6.4367 -3.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 5.6274 -3.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 6.2764 -3.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7263 6.3696 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1412 5.9540 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4679 4.5285 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9863 3.9331 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 2.4807 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9597 1.7240 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 1.7371 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9770 0.8535 2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 0.8830 2.6161 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9598 3.9079 -0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0964 3.4120 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 3.3804 1.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3872 1.9119 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 1.9758 3.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 0.6735 4.2096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2859 0.3015 4.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -0.8808 5.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5406 -3.0420 3.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4432 -2.6942 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -3.5658 2.8917 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6032 -3.1985 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 -1.9382 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -4.9750 2.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5986 -4.9979 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 -5.4107 3.4613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4848 -6.6155 2.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 -4.3111 3.3332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2526 -4.5355 4.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0789 -7.7176 4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 -8.0339 4.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -5.5493 3.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0464 -5.4546 4.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -4.2218 3.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4053 -4.4364 1.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -3.7177 3.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6871 -3.6724 5.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -0.5442 6.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2045 0.4050 7.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 -0.0569 6.4597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7320 0.8234 7.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 0.5804 5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6744 -0.1440 4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 3.9745 2.6125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0589 3.2077 2.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 5.3069 2.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0350 5.9797 2.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 5.1770 0.5990 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9166 6.3052 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 0.2798 -1.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1760 -0.0416 -0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 0.3206 -2.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2419 0.7255 -3.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -0.9842 -3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4962 -4.0053 -4.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 -4.4701 -2.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -5.2754 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 -5.7602 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 -4.6362 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 -3.7453 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -4.4762 -3.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 -3.5755 -4.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 -2.9306 -5.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -3.9142 -6.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -4.7630 -6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1206 -1.1156 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8164 -0.7900 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2896 -0.1107 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 1.2556 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2387 1.6641 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9808 0.3784 -4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -0.1040 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 1.7872 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 2.7494 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 1.8466 -3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 2.7989 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 4.5403 -4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 3.6760 -5.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 4.6052 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 3.7790 -4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 6.5339 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 5.6964 -5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 6.5368 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 7.4758 -4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 5.4774 -5.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 4.6311 -3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 6.3310 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8342 5.7016 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3168 0.6771 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0224 1.3482 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 2.7722 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 -0.2138 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 1.1300 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 1.9166 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -0.0926 4.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 2.5077 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0452 4.2337 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 3.8202 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 1.3256 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 1.4269 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -0.0071 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 -1.4994 4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1751 -2.5346 6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -3.2945 4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 -3.4958 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -3.2633 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 -3.9549 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -1.2586 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -5.6519 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -4.0801 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 -5.4881 4.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 -6.4267 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0192 -1.4428 7.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 0.1593 8.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -0.9311 6.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 0.2929 8.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 1.6104 5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5390 0.0513 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 4.1210 3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8271 5.9133 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0495 7.0739 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2332 -3.4288 -4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6283 -3.6638 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9463 -6.1972 -3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -6.3466 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3985 -2.9870 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8034 -3.3691 -6.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -4.1256 -7.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 -5.3383 -7.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -5.4170 -6.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
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16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
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30 31 1 0
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43 46 1 0
46 47 1 0
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50 51 1 0
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55 56 1 0
54 57 1 0
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57 59 1 0
59 60 1 0
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61 62 1 0
38 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
33 69 1 0
69 70 1 0
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73 74 1 0
28 75 1 0
75 76 1 0
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79 80 1 0
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82 83 1 0
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86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
73 31 1 0
67 36 1 0
50 41 1 0
61 52 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 0
2 97 1 0
3 98 1 0
3 99 1 0
4100 1 0
4101 1 0
5102 1 0
5103 1 0
6104 1 0
6105 1 0
7106 1 0
7107 1 0
8108 1 0
8109 1 0
9110 1 0
9111 1 0
10112 1 0
10113 1 0
11114 1 0
11115 1 0
12116 1 0
12117 1 0
13118 1 0
13119 1 0
14120 1 0
14121 1 0
15122 1 0
15123 1 0
16124 1 0
16125 1 0
17126 1 0
17127 1 0
18128 1 0
18129 1 0
19130 1 0
19131 1 0
20132 1 0
20133 1 0
21134 1 0
21135 1 0
22136 1 0
22137 1 0
23138 1 1
24139 1 0
27140 1 0
28141 1 6
29142 1 0
29143 1 0
31144 1 6
33145 1 6
34146 1 0
34147 1 0
36148 1 6
38149 1 6
39150 1 0
39151 1 0
41152 1 1
43153 1 1
44154 1 0
44155 1 0
45156 1 0
46157 1 6
47158 1 0
48159 1 1
49160 1 0
50161 1 6
52162 1 6
54163 1 1
55164 1 0
55165 1 0
56166 1 0
57167 1 6
58168 1 0
59169 1 6
60170 1 0
61171 1 6
62172 1 0
63173 1 1
64174 1 0
65175 1 6
66176 1 0
67177 1 1
68178 1 0
69179 1 1
70180 1 0
71181 1 6
72182 1 0
73183 1 1
74184 1 0
75185 1 6
76186 1 0
77187 1 1
78188 1 0
79189 1 0
79190 1 0
80191 1 0
80192 1 0
81193 1 0
81194 1 0
82195 1 0
82196 1 0
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83198 1 0
84199 1 0
84200 1 0
85201 1 0
85202 1 0
86203 1 0
86204 1 0
87205 1 0
87206 1 0
88207 1 0
88208 1 0
89209 1 0
89210 1 0
90211 1 0
90212 1 0
91213 1 0
91214 1 0
92215 1 0
92216 1 0
92217 1 0
M END
3D SDF for NP0009845 (Neurosporaside)
Mrv1652307012120343D
217220 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0009845
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1
> <INCHI_KEY>
DYFCURYAMUDPOM-QFXMLPKUSA-N
> <FORMULA>
C66H125NO25
> <MOLECULAR_WEIGHT>
1332.708
> <EXACT_MASS>
1331.854068529
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
145.5132434479842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
5.59860655
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.13548347769845
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.716801740602317
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786197086492223
> <JCHEM_POLAR_SURFACE_AREA>
426.6200000000001
> <JCHEM_REFRACTIVITY>
334.128
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009845 (Neurosporaside)
RDKit 3D
217220 0 0 0 0 0 0 0 0999 V2000
6.9533 -0.3856 -1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 0.9016 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 0.6955 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5728 1.9893 -4.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 2.5656 -3.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 3.8767 -4.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 4.4943 -3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2075 3.9745 2.6125 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0164 -2.9306 -5.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1206 -1.1156 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8164 -0.7900 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5506 1.2556 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2387 1.6641 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9808 0.3784 -4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -0.1040 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 1.7872 -5.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 2.7494 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 1.8466 -3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9412 3.7790 -4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 6.5339 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 5.6964 -5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2534 3.8202 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 1.3256 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 1.4269 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 26 2 0
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92217 1 0
M END
PDB for NP0009845 (Neurosporaside)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.953 -0.386 -1.900 0.00 0.00 C+0 HETATM 2 C UNK 0 6.436 0.902 -2.553 0.00 0.00 C+0 HETATM 3 C UNK 0 6.058 0.696 -3.981 0.00 0.00 C+0 HETATM 4 C UNK 0 5.573 1.989 -4.573 0.00 0.00 C+0 HETATM 5 C UNK 0 4.364 2.566 -3.902 0.00 0.00 C+0 HETATM 6 C UNK 0 3.994 3.877 -4.577 0.00 0.00 C+0 HETATM 7 C UNK 0 2.777 4.494 -3.906 0.00 0.00 C+0 HETATM 8 C UNK 0 2.407 5.828 -4.517 0.00 0.00 C+0 HETATM 9 C UNK 0 1.222 6.437 -3.826 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.045 5.627 -3.955 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.131 6.276 -3.163 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.461 5.577 -3.271 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.436 6.259 -2.333 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.830 5.699 -2.391 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.726 6.370 -1.371 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.141 5.954 -1.401 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.468 4.529 -1.246 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.986 3.933 0.050 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.381 2.481 0.118 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.960 1.724 1.321 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.452 1.737 1.424 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.977 0.854 2.558 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.420 0.883 2.616 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.033 0.020 3.590 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.920 0.569 1.238 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.176 -0.555 0.795 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.202 1.583 0.561 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.685 1.535 -0.734 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.887 2.797 -1.049 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.021 2.950 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 0.960 3.908 -0.082 0.00 0.00 C+0 HETATM 32 O UNK 0 2.096 3.412 0.430 0.00 0.00 O+0 HETATM 33 C UNK 0 2.277 3.380 1.751 0.00 0.00 C+0 HETATM 34 C UNK 0 2.387 1.912 2.244 0.00 0.00 C+0 HETATM 35 O UNK 0 2.418 1.976 3.654 0.00 0.00 O+0 HETATM 36 C UNK 0 2.517 0.674 4.210 0.00 0.00 C+0 HETATM 37 O UNK 0 1.286 0.302 4.689 0.00 0.00 O+0 HETATM 38 C UNK 0 1.356 -0.881 5.396 0.00 0.00 C+0 HETATM 39 C UNK 0 0.037 -1.604 5.449 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.330 -2.043 4.150 0.00 0.00 O+0 HETATM 41 C UNK 0 0.541 -3.042 3.789 0.00 0.00 C+0 HETATM 42 O UNK 0 1.443 -2.694 2.768 0.00 0.00 O+0 HETATM 43 C UNK 0 2.520 -3.566 2.892 0.00 0.00 C+0 HETATM 44 C UNK 0 3.603 -3.199 1.918 0.00 0.00 C+0 HETATM 45 O UNK 0 4.120 -1.938 2.090 0.00 0.00 O+0 HETATM 46 C UNK 0 2.090 -4.975 2.564 0.00 0.00 C+0 HETATM 47 O UNK 0 1.599 -4.998 1.278 0.00 0.00 O+0 HETATM 48 C UNK 0 0.920 -5.411 3.461 0.00 0.00 C+0 HETATM 49 O UNK 0 0.485 -6.615 2.939 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.118 -4.311 3.333 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.253 -4.535 4.037 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.417 -4.552 3.296 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.835 -5.901 3.245 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.839 -6.209 4.119 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.079 -7.718 4.003 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.099 -8.034 4.886 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.115 -5.549 3.669 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.046 -5.455 4.707 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.798 -4.222 3.067 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.405 -4.436 1.729 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.535 -3.718 3.783 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.687 -3.672 5.146 0.00 0.00 O+0 HETATM 63 C UNK 0 1.960 -0.544 6.725 0.00 0.00 C+0 HETATM 64 O UNK 0 1.204 0.405 7.416 0.00 0.00 O+0 HETATM 65 C UNK 0 3.357 -0.057 6.460 0.00 0.00 C+0 HETATM 66 O UNK 0 3.732 0.823 7.490 0.00 0.00 O+0 HETATM 67 C UNK 0 3.627 0.580 5.154 0.00 0.00 C+0 HETATM 68 O UNK 0 4.674 -0.144 4.506 0.00 0.00 O+0 HETATM 69 C UNK 0 1.208 3.974 2.612 0.00 0.00 C+0 HETATM 70 O UNK 0 0.059 3.208 2.665 0.00 0.00 O+0 HETATM 71 C UNK 0 0.866 5.307 2.010 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.035 5.980 2.823 0.00 0.00 O+0 HETATM 73 C UNK 0 0.449 5.177 0.599 0.00 0.00 C+0 HETATM 74 O UNK 0 0.917 6.305 -0.076 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.967 0.280 -1.228 0.00 0.00 C+0 HETATM 76 O UNK 0 0.176 -0.042 -0.580 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.929 0.321 -2.727 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.242 0.726 -3.135 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.700 -0.984 -3.395 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.711 -2.006 -3.022 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.732 -3.254 -3.820 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.496 -4.005 -4.007 0.00 0.00 C+0 HETATM 83 C UNK 0 0.279 -4.470 -2.821 0.00 0.00 C+0 HETATM 84 C UNK 0 1.461 -5.275 -3.420 0.00 0.00 C+0 HETATM 85 C UNK 0 2.418 -5.760 -2.398 0.00 0.00 C+0 HETATM 86 C UNK 0 3.100 -4.636 -1.652 0.00 0.00 C+0 HETATM 87 C UNK 0 3.902 -3.745 -2.571 0.00 0.00 C+0 HETATM 88 C UNK 0 5.007 -4.476 -3.284 0.00 0.00 C+0 HETATM 89 C UNK 0 5.779 -3.575 -4.184 0.00 0.00 C+0 HETATM 90 C UNK 0 5.016 -2.931 -5.285 0.00 0.00 C+0 HETATM 91 C UNK 0 4.411 -3.914 -6.247 0.00 0.00 C+0 HETATM 92 C UNK 0 5.482 -4.763 -6.918 0.00 0.00 C+0 HETATM 93 H UNK 0 6.121 -1.116 -1.847 0.00 0.00 H+0 HETATM 94 H UNK 0 7.816 -0.790 -2.444 0.00 0.00 H+0 HETATM 95 H UNK 0 7.290 -0.111 -0.858 0.00 0.00 H+0 HETATM 96 H UNK 0 5.551 1.256 -1.964 0.00 0.00 H+0 HETATM 97 H UNK 0 7.239 1.664 -2.504 0.00 0.00 H+0 HETATM 98 H UNK 0 6.981 0.378 -4.529 0.00 0.00 H+0 HETATM 99 H UNK 0 5.291 -0.104 -4.051 0.00 0.00 H+0 HETATM 100 H UNK 0 5.345 1.787 -5.646 0.00 0.00 H+0 HETATM 101 H UNK 0 6.382 2.749 -4.543 0.00 0.00 H+0 HETATM 102 H UNK 0 3.542 1.847 -3.979 0.00 0.00 H+0 HETATM 103 H UNK 0 4.642 2.799 -2.835 0.00 0.00 H+0 HETATM 104 H UNK 0 4.855 4.540 -4.498 0.00 0.00 H+0 HETATM 105 H UNK 0 3.805 3.676 -5.660 0.00 0.00 H+0 HETATM 106 H UNK 0 3.019 4.605 -2.833 0.00 0.00 H+0 HETATM 107 H UNK 0 1.941 3.779 -4.068 0.00 0.00 H+0 HETATM 108 H UNK 0 3.268 6.534 -4.452 0.00 0.00 H+0 HETATM 109 H UNK 0 2.217 5.696 -5.599 0.00 0.00 H+0 HETATM 110 H UNK 0 1.433 6.537 -2.731 0.00 0.00 H+0 HETATM 111 H UNK 0 1.050 7.476 -4.237 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.337 5.477 -5.018 0.00 0.00 H+0 HETATM 113 H UNK 0 0.165 4.631 -3.520 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.816 6.331 -2.107 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.286 7.298 -3.594 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.438 4.509 -3.041 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.834 5.702 -4.317 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.416 7.349 -2.578 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.008 6.162 -1.309 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.744 4.624 -2.047 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.230 5.765 -3.407 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.268 6.305 -0.354 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.691 7.471 -1.617 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.572 6.376 -2.369 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.675 6.596 -0.624 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.142 3.928 -2.128 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.598 4.438 -1.204 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.917 4.099 0.141 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.508 4.476 0.883 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.475 2.360 -0.110 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.874 1.992 -0.769 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.317 0.677 1.238 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.430 2.207 2.217 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.022 1.348 0.495 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.163 2.772 1.665 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.226 -0.214 2.377 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.386 1.130 3.539 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.153 1.917 2.845 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.752 -0.093 4.246 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.036 2.508 1.102 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.597 1.520 -1.454 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.468 2.821 -2.048 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.617 3.659 -0.970 0.00 0.00 H+0 HETATM 144 H UNK 0 1.045 4.234 -1.130 0.00 0.00 H+0 HETATM 145 H UNK 0 3.253 3.820 2.085 0.00 0.00 H+0 HETATM 146 H UNK 0 1.508 1.326 1.915 0.00 0.00 H+0 HETATM 147 H UNK 0 3.290 1.427 1.841 0.00 0.00 H+0 HETATM 148 H UNK 0 2.679 -0.007 3.321 0.00 0.00 H+0 HETATM 149 H UNK 0 2.124 -1.499 4.865 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.760 -1.016 5.905 0.00 0.00 H+0 HETATM 151 H UNK 0 0.175 -2.535 6.038 0.00 0.00 H+0 HETATM 152 H UNK 0 1.206 -3.295 4.668 0.00 0.00 H+0 HETATM 153 H UNK 0 2.882 -3.496 3.946 0.00 0.00 H+0 HETATM 154 H UNK 0 3.263 -3.263 0.867 0.00 0.00 H+0 HETATM 155 H UNK 0 4.430 -3.955 2.026 0.00 0.00 H+0 HETATM 156 H UNK 0 3.743 -1.259 1.494 0.00 0.00 H+0 HETATM 157 H UNK 0 2.919 -5.652 2.775 0.00 0.00 H+0 HETATM 158 H UNK 0 1.326 -4.080 1.015 0.00 0.00 H+0 HETATM 159 H UNK 0 1.207 -5.488 4.519 0.00 0.00 H+0 HETATM 160 H UNK 0 0.166 -6.427 2.001 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.314 -4.166 2.229 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.244 -4.323 2.204 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.608 -6.028 5.178 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.178 -8.278 4.328 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.303 -8.015 2.959 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.924 -8.335 4.458 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.569 -6.184 2.867 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.705 -4.748 4.412 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.610 -3.481 3.083 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.058 -4.057 1.089 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.469 -2.642 3.437 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.371 -2.980 5.351 0.00 0.00 H+0 HETATM 173 H UNK 0 2.019 -1.443 7.369 0.00 0.00 H+0 HETATM 174 H UNK 0 1.052 0.159 8.360 0.00 0.00 H+0 HETATM 175 H UNK 0 4.050 -0.931 6.587 0.00 0.00 H+0 HETATM 176 H UNK 0 3.921 0.293 8.306 0.00 0.00 H+0 HETATM 177 H UNK 0 4.120 1.610 5.314 0.00 0.00 H+0 HETATM 178 H UNK 0 5.539 0.051 4.895 0.00 0.00 H+0 HETATM 179 H UNK 0 1.655 4.121 3.630 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.768 3.723 2.784 0.00 0.00 H+0 HETATM 181 H UNK 0 1.827 5.913 2.095 0.00 0.00 H+0 HETATM 182 H UNK 0 0.356 6.270 3.674 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.646 5.170 0.528 0.00 0.00 H+0 HETATM 184 H UNK 0 1.050 7.074 0.570 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.704 -0.588 -1.009 0.00 0.00 H+0 HETATM 186 H UNK 0 0.994 0.119 -1.138 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.222 1.113 -3.088 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.213 1.005 -4.064 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.725 -0.784 -4.508 0.00 0.00 H+0 HETATM 190 H UNK 0 0.349 -1.310 -3.122 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.761 -1.593 -3.041 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.603 -2.333 -1.940 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.513 -3.923 -3.317 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.196 -3.091 -4.839 0.00 0.00 H+0 HETATM 195 H UNK 0 0.233 -3.429 -4.668 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.700 -4.916 -4.646 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.345 -5.154 -2.202 0.00 0.00 H+0 HETATM 198 H UNK 0 0.628 -3.664 -2.170 0.00 0.00 H+0 HETATM 199 H UNK 0 1.867 -4.762 -4.288 0.00 0.00 H+0 HETATM 200 H UNK 0 0.946 -6.197 -3.828 0.00 0.00 H+0 HETATM 201 H UNK 0 1.849 -6.347 -1.650 0.00 0.00 H+0 HETATM 202 H UNK 0 3.167 -6.428 -2.846 0.00 0.00 H+0 HETATM 203 H UNK 0 2.337 -4.005 -1.161 0.00 0.00 H+0 HETATM 204 H UNK 0 3.772 -5.032 -0.879 0.00 0.00 H+0 HETATM 205 H UNK 0 4.399 -2.987 -1.904 0.00 0.00 H+0 HETATM 206 H UNK 0 3.252 -3.157 -3.253 0.00 0.00 H+0 HETATM 207 H UNK 0 4.692 -5.424 -3.742 0.00 0.00 H+0 HETATM 208 H UNK 0 5.725 -4.787 -2.466 0.00 0.00 H+0 HETATM 209 H UNK 0 6.613 -4.151 -4.664 0.00 0.00 H+0 HETATM 210 H UNK 0 6.242 -2.780 -3.556 0.00 0.00 H+0 HETATM 211 H UNK 0 5.737 -2.300 -5.869 0.00 0.00 H+0 HETATM 212 H UNK 0 4.232 -2.229 -4.940 0.00 0.00 H+0 HETATM 213 H UNK 0 3.751 -4.627 -5.712 0.00 0.00 H+0 HETATM 214 H UNK 0 3.803 -3.369 -6.996 0.00 0.00 H+0 HETATM 215 H UNK 0 6.293 -4.126 -7.311 0.00 0.00 H+0 HETATM 216 H UNK 0 4.985 -5.338 -7.741 0.00 0.00 H+0 HETATM 217 H UNK 0 5.889 -5.417 -6.141 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 96 97 CONECT 3 2 4 98 99 CONECT 4 3 5 100 101 CONECT 5 4 6 102 103 CONECT 6 5 7 104 105 CONECT 7 6 8 106 107 CONECT 8 7 9 108 109 CONECT 9 8 10 110 111 CONECT 10 9 11 112 113 CONECT 11 10 12 114 115 CONECT 12 11 13 116 117 CONECT 13 12 14 118 119 CONECT 14 13 15 120 121 CONECT 15 14 16 122 123 CONECT 16 15 17 124 125 CONECT 17 16 18 126 127 CONECT 18 17 19 128 129 CONECT 19 18 20 130 131 CONECT 20 19 21 132 133 CONECT 21 20 22 134 135 CONECT 22 21 23 136 137 CONECT 23 22 24 25 138 CONECT 24 23 139 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 140 CONECT 28 27 29 75 141 CONECT 29 28 30 142 143 CONECT 30 29 31 CONECT 31 30 32 73 144 CONECT 32 31 33 CONECT 33 32 34 69 145 CONECT 34 33 35 146 147 CONECT 35 34 36 CONECT 36 35 37 67 148 CONECT 37 36 38 CONECT 38 37 39 63 149 CONECT 39 38 40 150 151 CONECT 40 39 41 CONECT 41 40 42 50 152 CONECT 42 41 43 CONECT 43 42 44 46 153 CONECT 44 43 45 154 155 CONECT 45 44 156 CONECT 46 43 47 48 157 CONECT 47 46 158 CONECT 48 46 49 50 159 CONECT 49 48 160 CONECT 50 48 51 41 161 CONECT 51 50 52 CONECT 52 51 53 61 162 CONECT 53 52 54 CONECT 54 53 55 57 163 CONECT 55 54 56 164 165 CONECT 56 55 166 CONECT 57 54 58 59 167 CONECT 58 57 168 CONECT 59 57 60 61 169 CONECT 60 59 170 CONECT 61 59 62 52 171 CONECT 62 61 172 CONECT 63 38 64 65 173 CONECT 64 63 174 CONECT 65 63 66 67 175 CONECT 66 65 176 CONECT 67 65 68 36 177 CONECT 68 67 178 CONECT 69 33 70 71 179 CONECT 70 69 180 CONECT 71 69 72 73 181 CONECT 72 71 182 CONECT 73 71 74 31 183 CONECT 74 73 184 CONECT 75 28 76 77 185 CONECT 76 75 186 CONECT 77 75 78 79 187 CONECT 78 77 188 CONECT 79 77 80 189 190 CONECT 80 79 81 191 192 CONECT 81 80 82 193 194 CONECT 82 81 83 195 196 CONECT 83 82 84 197 198 CONECT 84 83 85 199 200 CONECT 85 84 86 201 202 CONECT 86 85 87 203 204 CONECT 87 86 88 205 206 CONECT 88 87 89 207 208 CONECT 89 88 90 209 210 CONECT 90 89 91 211 212 CONECT 91 90 92 213 214 CONECT 92 91 215 216 217 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 2 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 5 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 7 CONECT 108 8 CONECT 109 8 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 11 CONECT 116 12 CONECT 117 12 CONECT 118 13 CONECT 119 13 CONECT 120 14 CONECT 121 14 CONECT 122 15 CONECT 123 15 CONECT 124 16 CONECT 125 16 CONECT 126 17 CONECT 127 17 CONECT 128 18 CONECT 129 18 CONECT 130 19 CONECT 131 19 CONECT 132 20 CONECT 133 20 CONECT 134 21 CONECT 135 21 CONECT 136 22 CONECT 137 22 CONECT 138 23 CONECT 139 24 CONECT 140 27 CONECT 141 28 CONECT 142 29 CONECT 143 29 CONECT 144 31 CONECT 145 33 CONECT 146 34 CONECT 147 34 CONECT 148 36 CONECT 149 38 CONECT 150 39 CONECT 151 39 CONECT 152 41 CONECT 153 43 CONECT 154 44 CONECT 155 44 CONECT 156 45 CONECT 157 46 CONECT 158 47 CONECT 159 48 CONECT 160 49 CONECT 161 50 CONECT 162 52 CONECT 163 54 CONECT 164 55 CONECT 165 55 CONECT 166 56 CONECT 167 57 CONECT 168 58 CONECT 169 59 CONECT 170 60 CONECT 171 61 CONECT 172 62 CONECT 173 63 CONECT 174 64 CONECT 175 65 CONECT 176 66 CONECT 177 67 CONECT 178 68 CONECT 179 69 CONECT 180 70 CONECT 181 71 CONECT 182 72 CONECT 183 73 CONECT 184 74 CONECT 185 75 CONECT 186 76 CONECT 187 77 CONECT 188 78 CONECT 189 79 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 81 CONECT 195 82 CONECT 196 82 CONECT 197 83 CONECT 198 83 CONECT 199 84 CONECT 200 84 CONECT 201 85 CONECT 202 85 CONECT 203 86 CONECT 204 86 CONECT 205 87 CONECT 206 87 CONECT 207 88 CONECT 208 88 CONECT 209 89 CONECT 210 89 CONECT 211 90 CONECT 212 90 CONECT 213 91 CONECT 214 91 CONECT 215 92 CONECT 216 92 CONECT 217 92 MASTER 0 0 0 0 0 0 0 0 217 0 440 0 END SMILES for NP0009845 (Neurosporaside)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC([H])([H])[C@@]4([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0009845 (Neurosporaside)InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1 3D Structure for NP0009845 (Neurosporaside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H125NO25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1332.7080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1331.85407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYFCURYAMUDPOM-QFXMLPKUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003441 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35518111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 52951497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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