Showing NP-Card for Acaulin B (NP0017877)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:30:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017877 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acaulin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acaulin B is found in Acaulium. Acaulin B was first documented in 2018 (PMID: 29624065). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017877 (Acaulin B)
Mrv1652307042107383D
118120 0 0 0 0 999 V2000
-6.0592 5.4073 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.4987 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6939 3.1661 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0553 2.0849 1.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7767 0.8692 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.5809 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.0286 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2727 0.8063 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1452 1.9375 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.0534 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 1.8582 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 1.9863 -2.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 1.1808 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 3.4423 -2.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6092 4.1918 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 3.6134 -3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 4.4578 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 5.3692 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 6.6477 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 5.0487 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.3355 0.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0867 -0.1081 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8067 0.8769 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2205 1.0580 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 1.8956 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 0.2851 -0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6914 0.6716 0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6903 -0.2041 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3406 -1.6354 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.0965 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9619 0.4456 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.4898 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3437 0.7462 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.0755 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6486 1.3933 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7667 2.3376 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8281 0.6911 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 0.3056 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -0.4312 3.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 1.4941 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.2012 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -0.5863 -1.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -2.4985 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -3.7139 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2945 -3.6963 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -4.6541 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8836 -4.9079 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -5.9288 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -5.9955 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -5.1750 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -4.7530 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -4.8166 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -3.9318 1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0412 -4.3821 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2453 -1.9145 2.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4077 -0.7536 1.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4945 0.2002 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -1.1732 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -2.0227 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 4.9035 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0141 5.4721 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 4.3806 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7820 3.2462 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 2.4132 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 1.7508 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2716 1.1283 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8743 0.2194 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 1.7822 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3896 4.4986 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -1.1235 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 1.8645 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 0.5667 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 0.5020 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -0.8187 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.6117 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 1.7562 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -0.0866 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -2.0078 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 -2.2458 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -1.7359 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6338 0.6972 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.1129 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1293 1.8775 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3042 3.1770 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5071 -0.5748 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -0.8930 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9739 0.5213 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 -1.0164 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.5308 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.0947 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -4.2405 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5572 -3.6529 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -4.1209 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -5.5379 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2495 -6.7643 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -3.8773 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6035 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -4.7561 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 11 1 0 0 0 0
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12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
22 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
21 43 1 6 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
20 2 1 0 0 0 0
61 21 1 0 0 0 0
59 7 1 0 0 0 0
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1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 1 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
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4 70 1 0 0 0 0
7 71 1 6 0 0 0
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12 73 1 6 0 0 0
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14 77 1 6 0 0 0
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16 79 1 0 0 0 0
17 80 1 0 0 0 0
22 81 1 1 0 0 0
23 82 1 0 0 0 0
23 83 1 0 0 0 0
26 84 1 0 0 0 0
26 85 1 0 0 0 0
27 86 1 0 0 0 0
27 87 1 0 0 0 0
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29 89 1 0 0 0 0
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33 92 1 0 0 0 0
34 93 1 0 0 0 0
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58117 1 0 0 0 0
60118 1 0 0 0 0
M END
3D MOL for NP0017877 (Acaulin B)
RDKit 3D
118120 0 0 0 0 0 0 0 0999 V2000
-6.0592 5.4073 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.4987 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6939 3.1661 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 2.0849 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 0.8692 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.5809 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.0286 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2727 0.8063 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1452 1.9375 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.0534 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 1.8582 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 1.9863 -2.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 1.1808 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 3.4423 -2.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6092 4.1918 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 3.6134 -3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 4.4578 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 5.3692 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 6.6477 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 5.0487 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.3355 0.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0867 -0.1081 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8067 0.8769 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 1.0580 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 1.8956 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 0.2851 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 0.6716 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 -0.2041 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3406 -1.6354 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.0965 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9619 0.4456 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.4898 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3437 0.7462 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.0755 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6486 1.3933 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7667 2.3376 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5038 0.2168 -0.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1576 -0.3303 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8281 0.6911 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 0.3056 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2048 -3.7139 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2945 -3.6963 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -4.6541 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8836 -4.9079 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -5.9288 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -5.9955 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -5.1750 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -4.7530 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -4.8166 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -3.9318 1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0412 -4.3821 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0578 -2.4798 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 -1.9145 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -0.7536 1.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4945 0.2002 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -1.1732 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -2.0227 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 4.9035 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 6.3874 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 5.4721 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 4.3806 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 2.8492 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 3.2462 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 2.4132 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3513 0.5020 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -0.8187 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.6117 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 1.7562 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -0.0866 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -2.0078 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 -2.2458 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -1.7359 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6338 0.6972 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.1129 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1293 1.8775 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3042 3.1770 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5071 -0.5748 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -0.8930 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9739 0.5213 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 -1.0164 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.5308 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.0947 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -4.2405 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.6076 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -2.8339 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -3.6529 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -4.1209 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -5.5379 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 -6.8555 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 -6.7643 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -3.8773 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6035 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -4.7561 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -5.2599 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -1.8238 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 -2.4860 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -2.7641 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 -1.6369 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.3515 3.7466 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
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
8 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
22 40 1 0
40 41 2 0
40 42 1 0
21 43 1 6
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 1
59 61 1 0
61 62 2 0
20 2 1 0
61 21 1 0
59 7 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 1
3 67 1 0
3 68 1 0
4 69 1 0
4 70 1 0
7 71 1 6
8 72 1 1
12 73 1 6
13 74 1 0
13 75 1 0
13 76 1 0
14 77 1 6
15 78 1 0
16 79 1 0
17 80 1 0
22 81 1 1
23 82 1 0
23 83 1 0
26 84 1 0
26 85 1 0
27 86 1 0
27 87 1 0
28 88 1 6
29 89 1 0
29 90 1 0
29 91 1 0
33 92 1 0
34 93 1 0
35 94 1 6
36 95 1 0
37 96 1 6
38 97 1 0
38 98 1 0
38 99 1 0
39100 1 0
42101 1 0
46102 1 6
47103 1 0
47104 1 0
47105 1 0
48106 1 1
49107 1 0
50108 1 0
51109 1 0
55110 1 1
56111 1 0
56112 1 0
56113 1 0
57114 1 0
57115 1 0
58116 1 0
58117 1 0
60118 1 0
M END
3D SDF for NP0017877 (Acaulin B)
Mrv1652307042107383D
118120 0 0 0 0 999 V2000
-6.0592 5.4073 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.4987 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6939 3.1661 0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0553 2.0849 1.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7767 0.8692 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.5809 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.0286 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2727 0.8063 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1452 1.9375 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.0534 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 1.8582 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 1.9863 -2.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 1.1808 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 3.4423 -2.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6092 4.1918 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 3.6134 -3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 4.4578 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 5.3692 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 6.6477 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 5.0487 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.3355 0.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0867 -0.1081 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8067 0.8769 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2205 1.0580 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 1.8956 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 0.2851 -0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6914 0.6716 0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6903 -0.2041 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3406 -1.6354 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.0965 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9619 0.4456 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.4898 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3437 0.7462 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.0755 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6486 1.3933 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7667 2.3376 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5038 0.2168 -0.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1576 -0.3303 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8281 0.6911 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 0.3056 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -0.4312 3.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 1.4941 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.2012 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -0.5863 -1.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -2.4985 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -3.7139 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2945 -3.6963 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -4.6541 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8836 -4.9079 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -5.9288 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -5.9955 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -5.1750 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -4.7530 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -4.8166 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -3.9318 1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0412 -4.3821 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0578 -2.4798 1.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2453 -1.9145 2.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4077 -0.7536 1.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4945 0.2002 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -1.1732 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -2.0227 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 4.9035 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 6.3874 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 5.4721 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 4.3806 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 2.8492 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 3.2462 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 2.4132 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 1.7508 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.6467 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 1.1283 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 1.6199 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 0.2194 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 1.7822 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 1.0864 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 3.7503 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 4.6810 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 2.9611 -4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3896 4.4986 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -1.1235 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 1.8645 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 0.5667 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 0.5020 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -0.8187 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.6117 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 1.7562 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -0.0866 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -2.0078 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 -2.2458 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -1.7359 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6338 0.6972 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.1129 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1293 1.8775 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3042 3.1770 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5071 -0.5748 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -0.8930 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9739 0.5213 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 -1.0164 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.5308 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.0947 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -4.2405 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.6076 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -2.8339 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -3.6529 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -4.1209 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -5.5379 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 -6.8555 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 -6.7643 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -3.8773 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6035 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -4.7561 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -5.2599 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -1.8238 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 -2.4860 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -2.7641 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 -1.6369 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.3515 3.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 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 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
22 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
21 43 1 6 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
20 2 1 0 0 0 0
61 21 1 0 0 0 0
59 7 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 1 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
7 71 1 6 0 0 0
8 72 1 1 0 0 0
12 73 1 6 0 0 0
13 74 1 0 0 0 0
13 75 1 0 0 0 0
13 76 1 0 0 0 0
14 77 1 6 0 0 0
15 78 1 0 0 0 0
16 79 1 0 0 0 0
17 80 1 0 0 0 0
22 81 1 1 0 0 0
23 82 1 0 0 0 0
23 83 1 0 0 0 0
26 84 1 0 0 0 0
26 85 1 0 0 0 0
27 86 1 0 0 0 0
27 87 1 0 0 0 0
28 88 1 6 0 0 0
29 89 1 0 0 0 0
29 90 1 0 0 0 0
29 91 1 0 0 0 0
33 92 1 0 0 0 0
34 93 1 0 0 0 0
35 94 1 6 0 0 0
36 95 1 0 0 0 0
37 96 1 6 0 0 0
38 97 1 0 0 0 0
38 98 1 0 0 0 0
38 99 1 0 0 0 0
39100 1 0 0 0 0
42101 1 0 0 0 0
46102 1 6 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
48106 1 1 0 0 0
49107 1 0 0 0 0
50108 1 0 0 0 0
51109 1 0 0 0 0
55110 1 1 0 0 0
56111 1 0 0 0 0
56112 1 0 0 0 0
56113 1 0 0 0 0
57114 1 0 0 0 0
57115 1 0 0 0 0
58116 1 0 0 0 0
58117 1 0 0 0 0
60118 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017877
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]12C(=O)[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC(=O)[C@]21[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H56O20/c1-20(58-32(49)14-11-28(45)23(4)43)7-9-26(44)19-27(37(52)53)42-36-35(31(48)10-8-21(2)59-33(50)15-12-29(46)24(5)61-38(36)54)41(57,39(42)55)18-17-22(3)60-34(51)16-13-30(47)25(6)62-40(42)56/h11-16,20-25,27-30,35-36,43,45-47,57H,7-10,17-19H2,1-6H3,(H,52,53)/b14-11+,15-12-,16-13-/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1
> <INCHI_KEY>
LTVAKGJIXKXNFK-DKSQHPQSSA-N
> <FORMULA>
C42H56O20
> <MOLECULAR_WEIGHT>
880.89
> <EXACT_MASS>
880.336494203
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
87.71497345867803
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,7S)-7-{[(2E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy}-4-oxo-2-[(1S,2S,5S,6R,7Z,11S,15S,16S,19S,22Z,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.0^{2,15}]octacosa-7,22-dien-1-yl]octanoic acid
> <ALOGPS_LOGP>
0.94
> <JCHEM_LOGP>
1.4428049260000015
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.140493956417783
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.938660269435082
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0345076096014028
> <JCHEM_POLAR_SURFACE_AREA>
321.16
> <JCHEM_REFRACTIVITY>
211.70490000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,7S)-7-{[(2E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy}-4-oxo-2-[(1S,2S,5S,6R,7Z,11S,15S,16S,19S,22Z,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.0^{2,15}]octacosa-7,22-dien-1-yl]octanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017877 (Acaulin B)
RDKit 3D
118120 0 0 0 0 0 0 0 0999 V2000
-6.0592 5.4073 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 4.4987 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6939 3.1661 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 2.0849 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 0.8692 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.5809 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.0286 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2727 0.8063 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1452 1.9375 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.0534 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 1.8582 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 1.9863 -2.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 1.1808 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 3.4423 -2.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6092 4.1918 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 3.6134 -3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 4.4578 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 5.3692 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 6.6477 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 5.0487 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.3355 0.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0867 -0.1081 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8067 0.8769 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 1.0580 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 1.8956 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 0.2851 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 0.6716 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 -0.2041 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3406 -1.6354 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.0965 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9619 0.4456 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.4898 -2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3437 0.7462 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 1.0755 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6486 1.3933 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7667 2.3376 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5038 0.2168 -0.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1576 -0.3303 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8281 0.6911 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 0.3056 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -0.4312 3.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 1.4941 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.2012 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -0.5863 -1.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -2.4985 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -3.7139 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2945 -3.6963 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -4.6541 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8836 -4.9079 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -5.9288 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -5.9955 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -5.1750 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -4.7530 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -4.8166 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -3.9318 1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0412 -4.3821 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0578 -2.4798 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 -1.9145 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -0.7536 1.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4945 0.2002 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -1.1732 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -2.0227 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 4.9035 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 6.3874 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 5.4721 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 4.3806 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 2.8492 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 3.2462 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 2.4132 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 1.7508 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.6467 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 1.1283 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 1.6199 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 0.2194 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 1.7822 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 1.0864 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 3.7503 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 4.6810 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 2.9611 -4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3896 4.4986 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -1.1235 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 1.8645 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 0.5667 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 0.5020 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -0.8187 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.6117 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 1.7562 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -0.0866 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -2.0078 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 -2.2458 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -1.7359 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6338 0.6972 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8984 1.1129 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1293 1.8775 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3042 3.1770 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5071 -0.5748 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -0.8930 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9739 0.5213 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3098 -1.0164 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.5308 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.0947 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -4.2405 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.6076 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -2.8339 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -3.6529 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -4.1209 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -5.5379 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 -6.8555 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 -6.7643 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -3.8773 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -3.6035 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -4.7561 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -5.2599 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -1.8238 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 -2.4860 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -2.7641 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 -1.6369 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.3515 3.7466 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
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
8 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
22 40 1 0
40 41 2 0
40 42 1 0
21 43 1 6
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 1
59 61 1 0
61 62 2 0
20 2 1 0
61 21 1 0
59 7 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 1
3 67 1 0
3 68 1 0
4 69 1 0
4 70 1 0
7 71 1 6
8 72 1 1
12 73 1 6
13 74 1 0
13 75 1 0
13 76 1 0
14 77 1 6
15 78 1 0
16 79 1 0
17 80 1 0
22 81 1 1
23 82 1 0
23 83 1 0
26 84 1 0
26 85 1 0
27 86 1 0
27 87 1 0
28 88 1 6
29 89 1 0
29 90 1 0
29 91 1 0
33 92 1 0
34 93 1 0
35 94 1 6
36 95 1 0
37 96 1 6
38 97 1 0
38 98 1 0
38 99 1 0
39100 1 0
42101 1 0
46102 1 6
47103 1 0
47104 1 0
47105 1 0
48106 1 1
49107 1 0
50108 1 0
51109 1 0
55110 1 1
56111 1 0
56112 1 0
56113 1 0
57114 1 0
57115 1 0
58116 1 0
58117 1 0
60118 1 0
M END
PDB for NP0017877 (Acaulin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.059 5.407 1.390 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.064 4.499 0.659 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.694 3.166 0.535 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.055 2.085 1.376 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.777 0.869 0.563 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.689 0.581 -0.229 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.599 0.029 0.603 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.273 0.806 0.685 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.145 1.938 -0.209 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.051 3.053 0.476 0.00 0.00 O+0 HETATM 11 O UNK 0 -2.125 1.858 -1.514 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.710 1.986 -2.716 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.999 1.181 -2.924 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.096 3.442 -2.990 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.609 4.192 -1.931 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.492 3.613 -3.318 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.315 4.458 -2.762 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.928 5.369 -1.702 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.033 6.648 -1.997 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.479 5.049 -0.455 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.340 -0.336 0.622 0.00 0.00 C+0 HETATM 22 C UNK 0 0.087 -0.108 0.951 0.00 0.00 C+0 HETATM 23 C UNK 0 0.807 0.877 0.069 0.00 0.00 C+0 HETATM 24 C UNK 0 2.220 1.058 0.433 0.00 0.00 C+0 HETATM 25 O UNK 0 2.474 1.896 1.284 0.00 0.00 O+0 HETATM 26 C UNK 0 3.328 0.285 -0.172 0.00 0.00 C+0 HETATM 27 C UNK 0 4.691 0.672 0.357 0.00 0.00 C+0 HETATM 28 C UNK 0 5.690 -0.204 -0.348 0.00 0.00 C+0 HETATM 29 C UNK 0 5.341 -1.635 -0.011 0.00 0.00 C+0 HETATM 30 O UNK 0 7.034 0.097 -0.048 0.00 0.00 O+0 HETATM 31 C UNK 0 7.962 0.446 -1.007 0.00 0.00 C+0 HETATM 32 O UNK 0 7.560 0.490 -2.200 0.00 0.00 O+0 HETATM 33 C UNK 0 9.344 0.746 -0.639 0.00 0.00 C+0 HETATM 34 C UNK 0 10.243 1.075 -1.525 0.00 0.00 C+0 HETATM 35 C UNK 0 11.649 1.393 -1.254 0.00 0.00 C+0 HETATM 36 O UNK 0 11.767 2.338 -0.229 0.00 0.00 O+0 HETATM 37 C UNK 0 12.504 0.217 -0.912 0.00 0.00 C+0 HETATM 38 C UNK 0 12.158 -0.330 0.470 0.00 0.00 C+0 HETATM 39 O UNK 0 13.828 0.691 -0.809 0.00 0.00 O+0 HETATM 40 C UNK 0 0.232 0.306 2.357 0.00 0.00 C+0 HETATM 41 O UNK 0 0.841 -0.431 3.165 0.00 0.00 O+0 HETATM 42 O UNK 0 -0.283 1.494 2.832 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.486 -1.201 -0.609 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.244 -0.586 -1.692 0.00 0.00 O+0 HETATM 45 O UNK 0 -1.833 -2.498 -0.623 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.205 -3.714 -0.523 0.00 0.00 C+0 HETATM 47 C UNK 0 0.295 -3.696 -0.350 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.849 -4.654 0.482 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.884 -4.908 1.473 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.290 -5.929 -0.080 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.346 -5.995 -0.874 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.539 -5.175 -0.760 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.959 -4.753 -1.915 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.228 -4.817 0.313 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.446 -3.932 1.301 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.041 -4.382 2.700 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.058 -2.480 1.036 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.245 -1.915 2.136 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.408 -0.754 1.880 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.494 0.200 2.929 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.969 -1.173 1.735 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.437 -2.023 2.397 0.00 0.00 O+0 HETATM 63 H UNK 0 -6.299 4.904 2.349 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.618 6.387 1.631 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.014 5.472 0.827 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.233 4.381 1.429 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.597 2.849 -0.534 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.782 3.246 0.706 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.233 2.413 2.004 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.860 1.751 2.100 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.506 -0.647 -0.239 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.272 1.128 1.781 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.057 1.620 -3.579 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.874 0.219 -2.427 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.800 1.782 -2.495 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.128 1.086 -4.027 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.462 3.750 -3.883 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.789 4.681 -2.119 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.897 2.961 -4.123 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.390 4.499 -3.123 0.00 0.00 H+0 HETATM 81 H UNK 0 0.588 -1.123 0.863 0.00 0.00 H+0 HETATM 82 H UNK 0 0.321 1.865 0.111 0.00 0.00 H+0 HETATM 83 H UNK 0 0.791 0.567 -1.006 0.00 0.00 H+0 HETATM 84 H UNK 0 3.351 0.502 -1.271 0.00 0.00 H+0 HETATM 85 H UNK 0 3.156 -0.819 -0.100 0.00 0.00 H+0 HETATM 86 H UNK 0 4.757 0.612 1.449 0.00 0.00 H+0 HETATM 87 H UNK 0 4.822 1.756 0.100 0.00 0.00 H+0 HETATM 88 H UNK 0 5.582 -0.087 -1.445 0.00 0.00 H+0 HETATM 89 H UNK 0 4.655 -2.008 -0.796 0.00 0.00 H+0 HETATM 90 H UNK 0 6.263 -2.246 -0.046 0.00 0.00 H+0 HETATM 91 H UNK 0 4.794 -1.736 0.946 0.00 0.00 H+0 HETATM 92 H UNK 0 9.634 0.697 0.392 0.00 0.00 H+0 HETATM 93 H UNK 0 9.898 1.113 -2.566 0.00 0.00 H+0 HETATM 94 H UNK 0 12.129 1.878 -2.155 0.00 0.00 H+0 HETATM 95 H UNK 0 11.304 3.177 -0.516 0.00 0.00 H+0 HETATM 96 H UNK 0 12.507 -0.575 -1.671 0.00 0.00 H+0 HETATM 97 H UNK 0 13.034 -0.893 0.872 0.00 0.00 H+0 HETATM 98 H UNK 0 11.974 0.521 1.126 0.00 0.00 H+0 HETATM 99 H UNK 0 11.310 -1.016 0.445 0.00 0.00 H+0 HETATM 100 H UNK 0 13.934 1.531 -1.311 0.00 0.00 H+0 HETATM 101 H UNK 0 0.324 2.095 3.397 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.363 -4.240 -1.519 0.00 0.00 H+0 HETATM 103 H UNK 0 0.748 -4.608 -0.806 0.00 0.00 H+0 HETATM 104 H UNK 0 0.708 -2.834 -0.914 0.00 0.00 H+0 HETATM 105 H UNK 0 0.557 -3.653 0.740 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.658 -4.121 0.958 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.205 -5.538 1.138 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.736 -6.856 0.156 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.249 -6.764 -1.671 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.587 -3.877 1.410 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.330 -3.603 3.414 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.028 -4.756 2.783 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.716 -5.260 2.937 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.971 -1.824 0.954 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.476 -2.486 0.104 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.663 -2.764 2.607 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.956 -1.637 2.984 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.672 -0.352 3.747 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 20 66 CONECT 3 2 4 67 68 CONECT 4 3 5 69 70 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 59 71 CONECT 8 7 9 21 72 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 73 CONECT 13 12 74 75 76 CONECT 14 12 15 16 77 CONECT 15 14 78 CONECT 16 14 17 79 CONECT 17 16 18 80 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 2 CONECT 21 8 22 43 61 CONECT 22 21 23 40 81 CONECT 23 22 24 82 83 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 84 85 CONECT 27 26 28 86 87 CONECT 28 27 29 30 88 CONECT 29 28 89 90 91 CONECT 30 28 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 92 CONECT 34 33 35 93 CONECT 35 34 36 37 94 CONECT 36 35 95 CONECT 37 35 38 39 96 CONECT 38 37 97 98 99 CONECT 39 37 100 CONECT 40 22 41 42 CONECT 41 40 CONECT 42 40 101 CONECT 43 21 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 48 102 CONECT 47 46 103 104 105 CONECT 48 46 49 50 106 CONECT 49 48 107 CONECT 50 48 51 108 CONECT 51 50 52 109 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 57 110 CONECT 56 55 111 112 113 CONECT 57 55 58 114 115 CONECT 58 57 59 116 117 CONECT 59 58 60 61 7 CONECT 60 59 118 CONECT 61 59 62 21 CONECT 62 61 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 3 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 7 CONECT 72 8 CONECT 73 12 CONECT 74 13 CONECT 75 13 CONECT 76 13 CONECT 77 14 CONECT 78 15 CONECT 79 16 CONECT 80 17 CONECT 81 22 CONECT 82 23 CONECT 83 23 CONECT 84 26 CONECT 85 26 CONECT 86 27 CONECT 87 27 CONECT 88 28 CONECT 89 29 CONECT 90 29 CONECT 91 29 CONECT 92 33 CONECT 93 34 CONECT 94 35 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 38 CONECT 99 38 CONECT 100 39 CONECT 101 42 CONECT 102 46 CONECT 103 47 CONECT 104 47 CONECT 105 47 CONECT 106 48 CONECT 107 49 CONECT 108 50 CONECT 109 51 CONECT 110 55 CONECT 111 56 CONECT 112 56 CONECT 113 56 CONECT 114 57 CONECT 115 57 CONECT 116 58 CONECT 117 58 CONECT 118 60 MASTER 0 0 0 0 0 0 0 0 118 0 240 0 END SMILES for NP0017877 (Acaulin B)[H]OC(=O)[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]12C(=O)[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC(=O)[C@]21[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017877 (Acaulin B)InChI=1S/C42H56O20/c1-20(58-32(49)14-11-28(45)23(4)43)7-9-26(44)19-27(37(52)53)42-36-35(31(48)10-8-21(2)59-33(50)15-12-29(46)24(5)61-38(36)54)41(57,39(42)55)18-17-22(3)60-34(51)16-13-30(47)25(6)62-40(42)56/h11-16,20-25,27-30,35-36,43,45-47,57H,7-10,17-19H2,1-6H3,(H,52,53)/b14-11+,15-12-,16-13-/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1 3D Structure for NP0017877 (Acaulin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H56O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 880.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 880.33649 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,7S)-7-{[(2E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy}-4-oxo-2-[(1S,2S,5S,6R,7Z,11S,15S,16S,19S,22Z,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.0^{2,15}]octacosa-7,22-dien-1-yl]octanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,7S)-7-{[(2E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy}-4-oxo-2-[(1S,2S,5S,6R,7Z,11S,15S,16S,19S,22Z,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.0^{2,15}]octacosa-7,22-dien-1-yl]octanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](CCC(=O)C[C@@H](C(O)=O)[C@@]12[C@@H]3[C@H](C(=O)CC[C@H](C)OC(=O)\C=C/[C@@H](O)[C@H](C)OC3=O)[C@@](O)(CC[C@H](C)OC(=O)\C=C/[C@@H](O)[C@H](C)OC1=O)C2=O)OC(=O)\C=C\[C@@H](O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H56O20/c1-20(58-32(49)14-11-28(45)23(4)43)7-9-26(44)19-27(37(52)53)42-36-35(31(48)10-8-21(2)59-33(50)15-12-29(46)24(5)61-38(36)54)41(57,39(42)55)18-17-22(3)60-34(51)16-13-30(47)25(6)62-40(42)56/h11-16,20-25,27-30,35-36,43,45-47,57H,7-10,17-19H2,1-6H3,(H,52,53)/b14-11+,15-12-,16-13-/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LTVAKGJIXKXNFK-DKSQHPQSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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