Showing NP-Card for Castacrenin G (NP0085485)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:59:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:59:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Castacrenin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Castacrenin G is found in Castanea crenata . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085485 (Castacrenin G)
Mrv1652304292207592D
86 99 0 0 0 0 999 V2000
9.0453 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2382 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6864 -1.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 0.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 0.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 2.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 3.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6196 3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 2.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 3.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 4.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 5.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 5.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 6.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 5.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 1.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 3.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 2.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -0.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2355 -2.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -2.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -3.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 -2.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1761 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9831 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5350 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2798 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8317 2.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9575 2.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
33 43 2 0 0 0 0
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31 47 1 0 0 0 0
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30 49 2 0 0 0 0
27 50 1 0 0 0 0
12 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
35 52 1 0 0 0 0
52 53 2 0 0 0 0
25 54 2 0 0 0 0
24 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
23 60 1 0 0 0 0
60 61 1 0 0 0 0
22 62 2 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
20 66 1 0 0 0 0
66 67 1 0 0 0 0
19 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
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17 72 2 0 0 0 0
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81 83 2 0 0 0 0
76 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
74 85 1 0 0 0 0
85 86 2 0 0 0 0
M END
3D MOL for NP0085485 (Castacrenin G)
RDKit 3D
114127 0 0 0 0 0 0 0 0999 V2000
-4.5856 0.6367 4.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 0.2830 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 1.2697 2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 0.9952 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 1.0244 0.2100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8371 2.2602 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 3.5195 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 3.8748 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 4.5680 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 4.9239 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 5.9178 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 6.2225 3.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 6.6131 2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 7.6017 3.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 6.2724 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 6.9961 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 5.2589 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 5.0819 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 6.2685 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1241 7.4900 -0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 6.3108 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 7.5074 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 5.1384 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 5.2297 -2.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 3.9618 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 3.8697 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 2.6492 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 2.5664 1.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 1.5555 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 0.2236 0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2909 -0.0182 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6889 -1.2764 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 -2.5997 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 -3.4083 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3158 -5.1302 -4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3578 -0.9176 3.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3441 -4.4098 0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 -0.3155 -1.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4767 0.1821 -2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 1.4974 -2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 2.2970 -3.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 1.7002 -2.6080 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7907 2.7955 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.4925 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 3.2227 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 1.1950 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 0.7407 -2.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 0.5361 -2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0106 -0.5990 -3.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 -1.6085 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5447 -3.0534 -3.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7761 -3.6173 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -4.6976 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 -5.5146 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 -6.5309 -1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 -5.2597 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 -6.1072 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 -5.7944 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -6.6427 3.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 -4.6787 3.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -4.3626 4.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 -3.8300 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6440 7.7339 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 8.3169 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 7.6818 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8368 6.0132 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9276 -1.4075 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 1.8955 -3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 3.7560 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 -3.8859 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7303 -6.9988 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -7.4842 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -3.5486 4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 0.6662 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
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60109 1 0
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53107 1 6
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45103 1 0
52106 1 0
50105 1 0
48104 1 0
36 99 1 0
38100 1 0
40101 1 0
42102 1 0
31 98 1 6
M END
3D SDF for NP0085485 (Castacrenin G)
Mrv1652304292207592D
86 99 0 0 0 0 999 V2000
9.0453 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2382 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6864 -1.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 0.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 0.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 2.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 3.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6196 3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 2.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 3.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 4.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 5.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 5.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 6.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 5.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 1.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 3.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 2.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -0.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 -2.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -2.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -3.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 -2.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1761 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9831 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5350 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2798 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8317 2.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9575 2.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
33 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
31 47 1 0 0 0 0
47 48 1 0 0 0 0
30 49 2 0 0 0 0
27 50 1 0 0 0 0
12 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
35 52 1 0 0 0 0
52 53 2 0 0 0 0
25 54 2 0 0 0 0
24 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
23 60 1 0 0 0 0
60 61 1 0 0 0 0
22 62 2 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
20 66 1 0 0 0 0
66 67 1 0 0 0 0
19 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
9 70 1 0 0 0 0
70 71 2 0 0 0 0
17 72 2 0 0 0 0
7 73 2 0 0 0 0
10 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
4 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
2 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
76 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
74 85 1 0 0 0 0
85 86 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085485
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=C2C3C(=O)OC(C4C5=C(OC34C1=O)C(O)=C1OC(=O)C3=C4C(OC(=O)C5=C14)=C(O)C(O)=C3)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC2COC(=O)C3=CC(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C54H28O32/c55-11-2-7-15(32(63)29(11)60)6-1-10(28(59)37(68)27(6)58)47(72)79-5-14-40(81-49(7)74)45-44-25-24-22-20-17-9(4-13(57)31(62)41(17)83-52(22)77)50(75)82-42(20)39(70)43(24)86-54(25)26(53(78)84-44)23(36(67)46(54)71)19-21(51(76)85-45)18(34(65)38(69)35(19)66)16-8(48(73)80-14)3-12(56)30(61)33(16)64/h1-4,14,25-26,40,44-45,55-70H,5H2
> <INCHI_KEY>
YPRPSRFTEZLOSI-UHFFFAOYSA-N
> <FORMULA>
C54H28O32
> <MOLECULAR_WEIGHT>
1188.786
> <EXACT_MASS>
1188.056368742
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
105.84517894224888
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,24,25,26,29,30,31,34,39,45,46-hexadecahydroxy-3,17,20,37,48,54,57,61-octaoxatetradecacyclo[26.25.3.3^{33,53}.2^{40,43}.1^{11,15}.0^{2,19}.0^{5,10}.0^{22,27}.0^{32,56}.0^{36,52}.0^{38,51}.0^{41,50}.0^{42,47}.0^{36,59}]dohexaconta-5(10),6,8,11,13,15(62),22(27),23,25,28,30,32(56),33,38(51),39,41(50),42,44,46-nonadecaen-4,16,21,35,49,55,58,60-octone
> <ALOGPS_LOGP>
3.21
> <JCHEM_LOGP>
4.318627122666667
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.454106207143505
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.487557459351448
> <JCHEM_PKA_STRONGEST_BASIC>
-3.624113942233582
> <JCHEM_POLAR_SURFACE_AREA>
534.0800000000002
> <JCHEM_REFRACTIVITY>
270.5816000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,24,25,26,29,30,31,34,39,45,46-hexadecahydroxy-3,17,20,37,48,54,57,61-octaoxatetradecacyclo[26.25.3.3^{33,53}.2^{40,43}.1^{11,15}.0^{2,19}.0^{5,10}.0^{22,27}.0^{32,56}.0^{36,52}.0^{38,51}.0^{41,50}.0^{42,47}.0^{36,59}]dohexaconta-5(10),6,8,11,13,15(62),22(27),23,25,28,30,32(56),33,38(51),39,41(50),42,44,46-nonadecaen-4,16,21,35,49,55,58,60-octone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085485 (Castacrenin G)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 16.884 -1.243 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 15.378 -0.923 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 14.348 -2.068 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 12.841 -1.748 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.811 -2.893 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 12.288 -4.357 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 10.305 -2.573 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 9.020 -3.432 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 7.615 -2.625 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.265 -1.100 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.467 0.292 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.593 1.685 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.024 1.231 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 3.909 0.057 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 2.689 0.997 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 5.975 0.062 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 5.207 -1.236 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.031 -2.466 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.984 -3.604 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.452 -2.876 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.065 -1.305 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.594 -0.683 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.348 0.939 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.718 2.434 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.578 3.876 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 3.952 4.706 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.529 4.452 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.985 5.923 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.938 7.053 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.394 8.524 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.896 8.866 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.942 7.736 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.444 8.077 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.490 6.947 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.035 5.476 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 11.081 4.346 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.583 4.687 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 14.093 4.388 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 13.038 6.158 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.540 6.499 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.992 7.288 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 12.447 8.759 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.899 9.548 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 11.401 9.889 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 8.853 10.678 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 9.308 12.149 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 7.351 10.337 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 6.305 11.467 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 4.348 9.654 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 6.576 3.322 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.077 3.664 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 8.533 5.135 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 7.487 6.265 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.486 4.962 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 0.607 3.501 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.872 3.073 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.982 4.140 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.241 1.578 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.721 1.150 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.131 0.511 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.500 -0.984 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 0.444 -1.752 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.018 -1.271 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 0.732 -3.281 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.440 -4.280 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 2.198 -3.808 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 2.423 -5.331 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 6.009 -4.798 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 5.621 -6.289 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 7.479 -4.257 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 8.705 -5.189 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 3.668 -1.278 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.829 -1.109 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.859 0.036 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.365 -0.284 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.395 0.861 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 14.902 0.541 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 15.932 1.686 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 15.456 3.151 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 16.486 4.295 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 13.949 3.470 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 14.854 4.717 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 12.919 2.326 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 11.413 2.645 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 10.382 1.501 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 8.876 1.820 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 77 CONECT 3 2 4 CONECT 4 3 5 75 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 73 CONECT 8 7 9 CONECT 9 8 10 18 70 CONECT 10 9 11 73 CONECT 11 10 12 16 CONECT 12 11 13 50 CONECT 13 12 14 CONECT 14 13 15 21 CONECT 15 14 CONECT 16 11 17 CONECT 17 16 18 72 CONECT 18 17 9 19 CONECT 19 18 20 68 CONECT 20 19 21 66 CONECT 21 20 14 22 CONECT 22 21 23 62 CONECT 23 22 24 60 CONECT 24 23 25 55 CONECT 25 24 26 54 CONECT 26 25 27 CONECT 27 26 28 50 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 49 CONECT 31 30 32 47 CONECT 32 31 33 CONECT 33 32 34 43 CONECT 34 33 35 41 CONECT 35 34 36 52 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 34 42 CONECT 42 41 CONECT 43 33 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 31 48 CONECT 48 47 CONECT 49 30 CONECT 50 27 12 51 CONECT 51 50 52 CONECT 52 51 35 53 CONECT 53 52 CONECT 54 25 CONECT 55 24 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 23 61 CONECT 61 60 CONECT 62 22 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 20 67 CONECT 67 66 CONECT 68 19 69 70 CONECT 69 68 CONECT 70 68 9 71 CONECT 71 70 CONECT 72 17 CONECT 73 7 10 74 CONECT 74 73 75 85 CONECT 75 74 4 76 CONECT 76 75 77 83 CONECT 77 76 2 78 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 83 CONECT 82 81 CONECT 83 81 76 84 CONECT 84 83 85 CONECT 85 84 74 86 CONECT 86 85 MASTER 0 0 0 0 0 0 0 0 86 0 198 0 END SMILES for NP0085485 (Castacrenin G)OC1=C2C3C(=O)OC(C4C5=C(OC34C1=O)C(O)=C1OC(=O)C3=C4C(OC(=O)C5=C14)=C(O)C(O)=C3)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC2COC(=O)C3=CC(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 INCHI for NP0085485 (Castacrenin G)InChI=1S/C54H28O32/c55-11-2-7-15(32(63)29(11)60)6-1-10(28(59)37(68)27(6)58)47(72)79-5-14-40(81-49(7)74)45-44-25-24-22-20-17-9(4-13(57)31(62)41(17)83-52(22)77)50(75)82-42(20)39(70)43(24)86-54(25)26(53(78)84-44)23(36(67)46(54)71)19-21(51(76)85-45)18(34(65)38(69)35(19)66)16-8(48(73)80-14)3-12(56)30(61)33(16)64/h1-4,14,25-26,40,44-45,55-70H,5H2 3D Structure for NP0085485 (Castacrenin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H28O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1188.7860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.05637 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7,8,9,12,13,14,24,25,26,29,30,31,34,39,45,46-hexadecahydroxy-3,17,20,37,48,54,57,61-octaoxatetradecacyclo[26.25.3.3^{33,53}.2^{40,43}.1^{11,15}.0^{2,19}.0^{5,10}.0^{22,27}.0^{32,56}.0^{36,52}.0^{38,51}.0^{41,50}.0^{42,47}.0^{36,59}]dohexaconta-5(10),6,8,11,13,15(62),22(27),23,25,28,30,32(56),33,38(51),39,41(50),42,44,46-nonadecaen-4,16,21,35,49,55,58,60-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7,8,9,12,13,14,24,25,26,29,30,31,34,39,45,46-hexadecahydroxy-3,17,20,37,48,54,57,61-octaoxatetradecacyclo[26.25.3.3^{33,53}.2^{40,43}.1^{11,15}.0^{2,19}.0^{5,10}.0^{22,27}.0^{32,56}.0^{36,52}.0^{38,51}.0^{41,50}.0^{42,47}.0^{36,59}]dohexaconta-5(10),6,8,11,13,15(62),22(27),23,25,28,30,32(56),33,38(51),39,41(50),42,44,46-nonadecaen-4,16,21,35,49,55,58,60-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=C2C3C(=O)OC(C4C5=C(OC34C1=O)C(O)=C1OC(=O)C3=C4C(OC(=O)C5=C14)=C(O)C(O)=C3)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(C=C(O)C(O)=C2O)C(=O)OC2COC(=O)C3=CC(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H28O32/c55-11-2-7-15(32(63)29(11)60)6-1-10(28(59)37(68)27(6)58)47(72)79-5-14-40(81-49(7)74)45-44-25-24-22-20-17-9(4-13(57)31(62)41(17)83-52(22)77)50(75)82-42(20)39(70)43(24)86-54(25)26(53(78)84-44)23(36(67)46(54)71)19-21(51(76)85-45)18(34(65)38(69)35(19)66)16-8(48(73)80-14)3-12(56)30(61)33(16)64/h1-4,14,25-26,40,44-45,55-70H,5H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YPRPSRFTEZLOSI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
