Showing NP-Card for Curtachalasin H (NP0020348)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:47:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:33:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Curtachalasin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Curtachalasin H is found in Xylaria and Xylaria curta. Based on a literature review very few articles have been published on Curtachalasin H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0020348 (Curtachalasin H)
Mrv1652306242120293D
75 79 0 0 0 0 999 V2000
0.3684 -0.8898 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -1.3371 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -2.4801 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.5537 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.9567 0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9847 -0.0675 0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5217 -0.6248 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -1.4644 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -1.9228 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4209 -2.1605 -2.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7271 -0.9857 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -2.7896 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -3.8721 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -2.4363 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -3.0991 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -1.3717 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3513 -0.1202 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0839 0.0939 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9198 1.3074 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 1.2403 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 2.3661 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.5678 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 3.6730 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.5141 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 0.9371 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 0.3892 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.9356 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.9808 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9082 -0.1725 -1.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2033 1.1500 -0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4694 2.2423 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.2312 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1204 2.3267 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 1.3923 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.5662 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 0.5834 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.0083 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7098 0.3137 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 0.1842 4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -1.5305 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.0502 4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -1.9887 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 0.9931 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -1.7930 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -2.9208 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -2.8309 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.1796 -4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -4.8493 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -3.6288 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -4.0345 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -3.1143 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -2.5174 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -4.1643 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6768 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -0.2544 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.0865 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -0.7724 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 0.3181 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 2.3107 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 4.4823 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 4.6309 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.5933 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.9559 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.0600 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.9044 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 1.3163 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.9847 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 2.8296 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 1.8346 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 3.1541 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.3446 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 2.8346 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 3.4836 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -0.8970 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.2774 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
28 26 1 6 0 0 0
7 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
28 5 1 0 0 0 0
37 6 1 0 0 0 0
28 9 1 0 0 0 0
28 16 1 0 0 0 0
24 19 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
5 42 1 1 0 0 0
6 43 1 6 0 0 0
8 44 1 0 0 0 0
9 45 1 1 0 0 0
10 46 1 6 0 0 0
11 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
17 55 1 6 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 1 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
33 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
37 74 1 1 0 0 0
38 75 1 0 0 0 0
M END
3D MOL for NP0020348 (Curtachalasin H)
RDKit 3D
75 79 0 0 0 0 0 0 0 0999 V2000
0.3684 -0.8898 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -1.3371 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -2.4801 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.5537 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.9567 0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9847 -0.0675 0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5217 -0.6248 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -1.4644 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -1.9228 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4209 -2.1605 -2.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7271 -0.9857 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -2.7896 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -3.8721 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -2.4363 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -3.0991 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -1.3717 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3513 -0.1202 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0839 0.0939 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 1.3074 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 1.2403 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 2.3661 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.5678 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 3.6730 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.5141 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 0.9371 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 0.3892 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.9356 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.9808 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9082 -0.1725 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 1.1500 -0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4694 2.2423 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.2312 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1204 2.3267 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 1.3923 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.5662 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 0.5834 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.0083 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7098 0.3137 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 0.1842 4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -1.5305 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.0502 4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -1.9887 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 0.9931 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -1.7930 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -2.9208 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -2.8309 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.1796 -4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -4.8493 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -3.6288 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -4.0345 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -3.1143 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -2.5174 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -4.1643 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6768 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -0.2544 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.0865 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -0.7724 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 0.3181 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 2.3107 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 4.4823 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 4.6309 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.5933 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.9559 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.0600 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.9044 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 1.3163 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.9847 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 2.8296 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 1.8346 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 3.1541 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.3446 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 2.8346 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 3.4836 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -0.8970 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.2774 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
17 25 1 0
25 26 1 0
26 27 2 0
28 26 1 6
7 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 6
32 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
28 5 1 0
37 6 1 0
28 9 1 0
28 16 1 0
24 19 1 0
1 39 1 0
1 40 1 0
1 41 1 0
5 42 1 1
6 43 1 6
8 44 1 0
9 45 1 1
10 46 1 6
11 47 1 0
13 48 1 0
13 49 1 0
13 50 1 0
15 51 1 0
15 52 1 0
15 53 1 0
16 54 1 1
17 55 1 6
18 56 1 0
18 57 1 0
20 58 1 0
21 59 1 0
22 60 1 0
23 61 1 0
24 62 1 0
25 63 1 0
29 64 1 0
29 65 1 0
30 66 1 1
31 67 1 0
31 68 1 0
31 69 1 0
33 70 1 0
35 71 1 0
35 72 1 0
35 73 1 0
37 74 1 1
38 75 1 0
M END
3D SDF for NP0020348 (Curtachalasin H)
Mrv1652306242120293D
75 79 0 0 0 0 999 V2000
0.3684 -0.8898 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -1.3371 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -2.4801 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.5537 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.9567 0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9847 -0.0675 0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5217 -0.6248 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -1.4644 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -1.9228 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4209 -2.1605 -2.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7271 -0.9857 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -2.7896 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -3.8721 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -2.4363 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -3.0991 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -1.3717 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3513 -0.1202 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0839 0.0939 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9198 1.3074 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 1.2403 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 2.3661 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.5678 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 3.6730 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.5141 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 0.9371 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 0.3892 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.9356 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.9808 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9082 -0.1725 -1.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2033 1.1500 -0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4694 2.2423 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.2312 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1204 2.3267 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 1.3923 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.5662 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 0.5834 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.0083 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7098 0.3137 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 0.1842 4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -1.5305 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.0502 4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -1.9887 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 0.9931 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -1.7930 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -2.9208 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -2.8309 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.1796 -4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -4.8493 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -3.6288 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -4.0345 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -3.1143 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -2.5174 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -4.1643 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6768 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -0.2544 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.0865 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -0.7724 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 0.3181 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 2.3107 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 4.4823 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 4.6309 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.5933 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.9559 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.0600 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.9044 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 1.3163 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.9847 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 2.8296 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 1.8346 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 3.1541 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.3446 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 2.8346 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 3.4836 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -0.8970 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.2774 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
28 26 1 6 0 0 0
7 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
28 5 1 0 0 0 0
37 6 1 0 0 0 0
28 9 1 0 0 0 0
28 16 1 0 0 0 0
24 19 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
5 42 1 1 0 0 0
6 43 1 6 0 0 0
8 44 1 0 0 0 0
9 45 1 1 0 0 0
10 46 1 6 0 0 0
11 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
17 55 1 6 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 1 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
33 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
37 74 1 1 0 0 0
38 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020348
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C(=C(C([H])([H])[H])[C@@]2([H])[C@@]([H])(N([H])C(=O)[C@]22[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])C(=C([H])[C@@]12[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO7/c1-14-11-20-13-21-25(34)16(3)15(2)24-22(12-19-9-7-6-8-10-19)31-28(36)29(21,24)27(38-18(5)33)23(20)26(35)30(14,37)17(4)32/h6-10,13-14,21-27,34-35,37H,11-12H2,1-5H3,(H,31,36)/t14-,21-,22-,23-,24-,25-,26+,27-,29-,30+/m0/s1
> <INCHI_KEY>
ABHQOBWTOVOPRN-BOCPRGGISA-N
> <FORMULA>
C30H37NO7
> <MOLECULAR_WEIGHT>
523.626
> <EXACT_MASS>
523.257002535
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
56.061723918442965
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,6aR,9S,10S,11R,11aS,12S,12aR,12bR)-10-acetyl-3-benzyl-6,10,11-trihydroxy-4,5,9-trimethyl-1-oxo-1H,2H,3H,6H,6aH,8H,9H,10H,11H,11aH,12H,12bH-naphtho[2,3-e]isoindol-12-yl acetate
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
0.9298526126666657
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.749898772168162
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946669234535989
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3951124279742678
> <JCHEM_POLAR_SURFACE_AREA>
133.16
> <JCHEM_REFRACTIVITY>
140.3264
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,6aR,9S,10S,11R,11aS,12S,12aR,12bR)-10-acetyl-3-benzyl-6,10,11-trihydroxy-4,5,9-trimethyl-1-oxo-2H,3H,6H,6aH,8H,9H,11H,11aH,12H,12bH-naphtho[2,3-e]isoindol-12-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020348 (Curtachalasin H)
RDKit 3D
75 79 0 0 0 0 0 0 0 0999 V2000
0.3684 -0.8898 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -1.3371 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -2.4801 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -0.5537 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.9567 0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9847 -0.0675 0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5217 -0.6248 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -1.4644 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -1.9228 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4209 -2.1605 -2.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7271 -0.9857 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -2.7896 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -3.8721 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -2.4363 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -3.0991 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -1.3717 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3513 -0.1202 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0839 0.0939 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 1.3074 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 1.2403 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 2.3661 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 3.5678 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 3.6730 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.5141 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 0.9371 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 0.3892 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.9356 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -0.9808 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9082 -0.1725 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 1.1500 -0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4694 2.2423 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.2312 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1204 2.3267 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 1.3923 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.5662 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 0.5834 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.0083 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7098 0.3137 2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 0.1842 4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -1.5305 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.0502 4.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -1.9887 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 0.9931 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -1.7930 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -2.9208 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -2.8309 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.1796 -4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -4.8493 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -3.6288 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -4.0345 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -3.1143 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -2.5174 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -4.1643 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.6768 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -0.2544 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.0865 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -0.7724 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 0.3181 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0616 2.3107 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 4.4823 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 4.6309 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.5933 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.9559 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.0600 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.9044 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 1.3163 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.9847 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 2.8296 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 1.8346 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 3.1541 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 2.3446 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 2.8346 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 3.4836 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -0.8970 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.2774 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
17 25 1 0
25 26 1 0
26 27 2 0
28 26 1 6
7 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 6
32 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
28 5 1 0
37 6 1 0
28 9 1 0
28 16 1 0
24 19 1 0
1 39 1 0
1 40 1 0
1 41 1 0
5 42 1 1
6 43 1 6
8 44 1 0
9 45 1 1
10 46 1 6
11 47 1 0
13 48 1 0
13 49 1 0
13 50 1 0
15 51 1 0
15 52 1 0
15 53 1 0
16 54 1 1
17 55 1 6
18 56 1 0
18 57 1 0
20 58 1 0
21 59 1 0
22 60 1 0
23 61 1 0
24 62 1 0
25 63 1 0
29 64 1 0
29 65 1 0
30 66 1 1
31 67 1 0
31 68 1 0
31 69 1 0
33 70 1 0
35 71 1 0
35 72 1 0
35 73 1 0
37 74 1 1
38 75 1 0
M END
PDB for NP0020348 (Curtachalasin H)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 0.368 -0.890 4.103 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.263 -1.337 2.833 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.789 -2.480 2.826 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.287 -0.554 1.690 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.873 -0.957 0.493 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.985 -0.068 0.028 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.522 -0.625 -1.252 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.849 -1.464 -2.018 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.519 -1.923 -1.676 0.00 0.00 C+0 HETATM 10 C UNK 0 0.421 -2.160 -2.837 0.00 0.00 C+0 HETATM 11 O UNK 0 0.727 -0.986 -3.498 0.00 0.00 O+0 HETATM 12 C UNK 0 1.627 -2.790 -2.228 0.00 0.00 C+0 HETATM 13 C UNK 0 2.302 -3.872 -3.010 0.00 0.00 C+0 HETATM 14 C UNK 0 2.102 -2.436 -1.063 0.00 0.00 C+0 HETATM 15 C UNK 0 3.324 -3.099 -0.483 0.00 0.00 C+0 HETATM 16 C UNK 0 1.490 -1.372 -0.249 0.00 0.00 C+0 HETATM 17 C UNK 0 2.351 -0.120 -0.255 0.00 0.00 C+0 HETATM 18 C UNK 0 3.084 0.094 1.028 0.00 0.00 C+0 HETATM 19 C UNK 0 3.920 1.307 1.025 0.00 0.00 C+0 HETATM 20 C UNK 0 5.223 1.240 0.606 0.00 0.00 C+0 HETATM 21 C UNK 0 6.033 2.366 0.593 0.00 0.00 C+0 HETATM 22 C UNK 0 5.501 3.568 1.014 0.00 0.00 C+0 HETATM 23 C UNK 0 4.186 3.673 1.445 0.00 0.00 C+0 HETATM 24 C UNK 0 3.415 2.514 1.439 0.00 0.00 C+0 HETATM 25 N UNK 0 1.469 0.937 -0.635 0.00 0.00 N+0 HETATM 26 C UNK 0 0.293 0.389 -1.257 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.435 0.936 -2.102 0.00 0.00 O+0 HETATM 28 C UNK 0 0.119 -0.981 -0.683 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.908 -0.173 -1.609 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.203 1.150 -0.979 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.469 2.242 -1.742 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.961 1.231 0.497 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.120 2.327 0.784 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.194 1.392 1.282 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.351 2.566 2.174 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.086 0.583 1.215 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.159 0.008 0.971 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.710 0.314 2.247 0.00 0.00 O+0 HETATM 39 H UNK 0 0.633 0.184 4.086 0.00 0.00 H+0 HETATM 40 H UNK 0 1.240 -1.531 4.370 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.391 -1.050 4.908 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.313 -1.989 0.593 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.635 0.993 -0.104 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.368 -1.793 -2.935 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.574 -2.921 -1.149 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.095 -2.831 -3.538 0.00 0.00 H+0 HETATM 47 H UNK 0 1.458 -1.180 -4.136 0.00 0.00 H+0 HETATM 48 H UNK 0 2.277 -4.849 -2.481 0.00 0.00 H+0 HETATM 49 H UNK 0 3.393 -3.629 -3.129 0.00 0.00 H+0 HETATM 50 H UNK 0 1.830 -4.035 -3.993 0.00 0.00 H+0 HETATM 51 H UNK 0 3.245 -3.114 0.604 0.00 0.00 H+0 HETATM 52 H UNK 0 4.223 -2.517 -0.767 0.00 0.00 H+0 HETATM 53 H UNK 0 3.398 -4.164 -0.820 0.00 0.00 H+0 HETATM 54 H UNK 0 1.442 -1.677 0.828 0.00 0.00 H+0 HETATM 55 H UNK 0 3.115 -0.254 -1.078 0.00 0.00 H+0 HETATM 56 H UNK 0 2.366 0.087 1.874 0.00 0.00 H+0 HETATM 57 H UNK 0 3.779 -0.772 1.211 0.00 0.00 H+0 HETATM 58 H UNK 0 5.683 0.318 0.267 0.00 0.00 H+0 HETATM 59 H UNK 0 7.062 2.311 0.262 0.00 0.00 H+0 HETATM 60 H UNK 0 6.106 4.482 1.020 0.00 0.00 H+0 HETATM 61 H UNK 0 3.796 4.631 1.770 0.00 0.00 H+0 HETATM 62 H UNK 0 2.386 2.593 1.775 0.00 0.00 H+0 HETATM 63 H UNK 0 1.634 1.956 -0.492 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.026 -0.060 -2.697 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.657 -0.904 -1.195 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.314 1.316 -1.114 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.221 2.985 -2.128 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.780 2.830 -1.105 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.965 1.835 -2.638 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.662 3.154 0.751 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.114 2.345 2.919 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.362 2.835 2.641 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.641 3.484 1.606 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.771 -0.897 0.991 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.453 1.277 2.310 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 28 42 CONECT 6 5 7 37 43 CONECT 7 6 8 29 CONECT 8 7 9 44 CONECT 9 8 10 28 45 CONECT 10 9 11 12 46 CONECT 11 10 47 CONECT 12 10 13 14 CONECT 13 12 48 49 50 CONECT 14 12 15 16 CONECT 15 14 51 52 53 CONECT 16 14 17 28 54 CONECT 17 16 18 25 55 CONECT 18 17 19 56 57 CONECT 19 18 20 24 CONECT 20 19 21 58 CONECT 21 20 22 59 CONECT 22 21 23 60 CONECT 23 22 24 61 CONECT 24 23 19 62 CONECT 25 17 26 63 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 5 9 16 CONECT 29 7 30 64 65 CONECT 30 29 31 32 66 CONECT 31 30 67 68 69 CONECT 32 30 33 34 37 CONECT 33 32 70 CONECT 34 32 35 36 CONECT 35 34 71 72 73 CONECT 36 34 CONECT 37 32 38 6 74 CONECT 38 37 75 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 13 CONECT 49 13 CONECT 50 13 CONECT 51 15 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 29 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 31 CONECT 69 31 CONECT 70 33 CONECT 71 35 CONECT 72 35 CONECT 73 35 CONECT 74 37 CONECT 75 38 MASTER 0 0 0 0 0 0 0 0 75 0 158 0 END SMILES for NP0020348 (Curtachalasin H)[H]O[C@@]1([H])C(=C(C([H])([H])[H])[C@@]2([H])[C@@]([H])(N([H])C(=O)[C@]22[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])C(=C([H])[C@@]12[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0020348 (Curtachalasin H)InChI=1S/C30H37NO7/c1-14-11-20-13-21-25(34)16(3)15(2)24-22(12-19-9-7-6-8-10-19)31-28(36)29(21,24)27(38-18(5)33)23(20)26(35)30(14,37)17(4)32/h6-10,13-14,21-27,34-35,37H,11-12H2,1-5H3,(H,31,36)/t14-,21-,22-,23-,24-,25-,26+,27-,29-,30+/m0/s1 3D Structure for NP0020348 (Curtachalasin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H37NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 523.6260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 523.25700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,6aR,9S,10S,11R,11aS,12S,12aR,12bR)-10-acetyl-3-benzyl-6,10,11-trihydroxy-4,5,9-trimethyl-1-oxo-1H,2H,3H,6H,6aH,8H,9H,10H,11H,11aH,12H,12bH-naphtho[2,3-e]isoindol-12-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,6aR,9S,10S,11R,11aS,12S,12aR,12bR)-10-acetyl-3-benzyl-6,10,11-trihydroxy-4,5,9-trimethyl-1-oxo-2H,3H,6H,6aH,8H,9H,11H,11aH,12H,12bH-naphtho[2,3-e]isoindol-12-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1CC2=C[C@H]3[C@@H](O)C(C)=C(C)[C@H]4[C@H](CC5=CC=CC=C5)NC(=O)[C@@]34C(OC(C)=O)[C@@H]2[C@@H](O)[C@]1(O)C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H37NO7/c1-14-11-20-13-21-25(34)16(3)15(2)24-22(12-19-9-7-6-8-10-19)31-28(36)29(21,24)27(38-18(5)33)23(20)26(35)30(14,37)17(4)32/h6-10,13-14,21-27,34-35,37H,11-12H2,1-5H3,(H,31,36)/t14-,21-,22-,23-,24-,25-,26+,27?,29-,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ABHQOBWTOVOPRN-BOCPRGGISA-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 | NPA025807 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
