Showing NP-Card for Resinacein D (NP0017700)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:22:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Resinacein D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Resinacein D is found in Ganoderma resinaceum. Based on a literature review very few articles have been published on Resinacein D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017700 (Resinacein D)
Mrv1652307042107273D
81 84 0 0 0 0 999 V2000
7.9882 0.1420 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 0.8682 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.4989 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.6434 1.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5801 -1.7236 0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2911 -1.4205 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9858 -2.8040 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -1.1412 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2898 0.0384 1.5523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8951 0.6311 1.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0079 -0.3328 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3177 -1.4277 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 0.2059 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -0.6342 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -1.8882 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8215 -3.0350 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.9156 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8207 -0.8257 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9116 0.3358 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -0.2412 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0861 -1.2995 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.2864 1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4823 0.2682 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5707 1.5979 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8916 1.9664 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.6845 -1.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6783 3.1858 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 1.1333 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.1143 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6165 2.1255 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7197 1.5685 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 2.1719 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 1.9824 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 2.5523 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 2.4172 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 0.1913 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1057 -0.8853 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 0.7278 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.9899 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.2346 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 -1.1108 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -2.6550 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -2.0930 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -0.7486 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.5265 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -3.1429 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.6918 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -2.0303 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.3086 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 0.8038 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 1.6464 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 0.7312 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.5060 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -2.4190 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.2019 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -1.9874 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -3.7852 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -2.9233 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -1.8179 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.5770 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.0948 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 1.2379 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -2.2679 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -1.1307 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.3682 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 0.1690 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -1.3801 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.4471 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 0.4193 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 2.3643 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7411 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 3.8045 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 3.5288 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 3.3946 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 0.4782 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 1.9508 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 0.6425 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 0.9958 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 2.9540 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 2.6355 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2001 1.7141 -1.2218 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
3 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
6 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 1 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
14 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
26 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
2 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
18 8 1 0 0 0 0
29 20 1 0 0 0 0
18 11 1 0 0 0 0
31 13 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 44 1 6 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 48 1 1 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
15 56 1 6 0 0 0
16 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 1 0 0 0
25 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 78 1 6 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
35 81 1 0 0 0 0
M END
3D MOL for NP0017700 (Resinacein D)
RDKit 3D
81 84 0 0 0 0 0 0 0 0999 V2000
7.9882 0.1420 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 0.8682 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.4989 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.6434 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 -1.7236 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -1.4205 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9858 -2.8040 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -1.1412 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2898 0.0384 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 0.6311 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -0.3328 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3177 -1.4277 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 0.2059 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -0.6342 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -1.8882 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8215 -3.0350 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.9156 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 -0.8257 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9116 0.3358 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -0.2412 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0861 -1.2995 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.2864 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 0.2682 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 1.5979 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8916 1.9664 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.6845 -1.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6783 3.1858 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 1.1333 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.1143 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6165 2.1255 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 1.5685 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 2.1719 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 1.9824 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 2.5523 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 2.4172 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 0.1913 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1057 -0.8853 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 0.7278 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.9899 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.2346 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 -1.1108 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -2.6550 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -2.0930 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -0.7486 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.5265 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -3.1429 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.6918 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -2.0303 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.3086 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 0.8038 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 1.6464 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 0.7312 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.5060 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -2.4190 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.2019 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -1.9874 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -3.7852 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -2.9233 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -1.8179 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.5770 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.0948 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 1.2379 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -2.2679 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -1.1307 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.3682 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 0.1690 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -1.3801 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.4471 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 0.4193 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 2.3643 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7411 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 3.8045 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 3.5288 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 3.3946 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 0.4782 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 1.9508 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 0.6425 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 0.9958 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 2.9540 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 2.6355 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2001 1.7141 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 6
14 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 6
26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
2 33 1 0
33 34 2 0
33 35 1 0
18 8 1 0
29 20 1 0
18 11 1 0
31 13 1 0
1 36 1 0
1 37 1 0
1 38 1 0
3 39 1 0
4 40 1 0
4 41 1 0
5 42 1 0
5 43 1 0
6 44 1 6
7 45 1 0
7 46 1 0
7 47 1 0
8 48 1 1
9 49 1 0
9 50 1 0
10 51 1 0
10 52 1 0
12 53 1 0
12 54 1 0
12 55 1 0
15 56 1 6
16 57 1 0
17 58 1 0
17 59 1 0
19 60 1 0
19 61 1 0
19 62 1 0
21 63 1 0
21 64 1 0
21 65 1 0
22 66 1 0
22 67 1 0
23 68 1 0
23 69 1 0
24 70 1 1
25 71 1 0
27 72 1 0
27 73 1 0
27 74 1 0
28 75 1 0
28 76 1 0
28 77 1 0
29 78 1 6
30 79 1 0
30 80 1 0
35 81 1 0
M END
3D SDF for NP0017700 (Resinacein D)
Mrv1652307042107273D
81 84 0 0 0 0 999 V2000
7.9882 0.1420 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 0.8682 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.4989 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.6434 1.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5801 -1.7236 0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2911 -1.4205 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9858 -2.8040 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -1.1412 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2898 0.0384 1.5523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8951 0.6311 1.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0079 -0.3328 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3177 -1.4277 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 0.2059 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -0.6342 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -1.8882 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8215 -3.0350 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.9156 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8207 -0.8257 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9116 0.3358 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -0.2412 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0861 -1.2995 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.2864 1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4823 0.2682 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5707 1.5979 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8916 1.9664 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.6845 -1.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6783 3.1858 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 1.1333 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.1143 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6165 2.1255 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7197 1.5685 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 2.1719 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 1.9824 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 2.5523 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 2.4172 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 0.1913 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1057 -0.8853 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 0.7278 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.9899 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.2346 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 -1.1108 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -2.6550 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -2.0930 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -0.7486 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.5265 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -3.1429 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.6918 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -2.0303 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.3086 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 0.8038 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 1.6464 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 0.7312 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.5060 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -2.4190 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.2019 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -1.9874 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -3.7852 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -2.9233 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -1.8179 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.5770 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.0948 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 1.2379 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -2.2679 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -1.1307 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.3682 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 0.1690 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -1.3801 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.4471 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 0.4193 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 2.3643 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7411 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 3.8045 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 3.5288 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 3.3946 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 0.4782 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 1.9508 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 0.6425 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 0.9958 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 2.9540 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 2.6355 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2001 1.7141 -1.2218 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
3 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
6 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 1 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
14 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
26 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
2 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
18 8 1 0 0 0 0
29 20 1 0 0 0 0
18 11 1 0 0 0 0
31 13 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 44 1 6 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 48 1 1 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
15 56 1 6 0 0 0
16 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 1 0 0 0
25 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 78 1 6 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
35 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017700
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,21-,22-,23+,28+,29+,30-/m1/s1
> <INCHI_KEY>
QBAAQLPBKJNUHF-YOZTVSFCSA-N
> <FORMULA>
C30H46O5
> <MOLECULAR_WEIGHT>
486.693
> <EXACT_MASS>
486.334524581
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
56.604948882069976
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,5S,7S,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
5.32
> <JCHEM_LOGP>
5.000270691666668
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.521024696341293
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812293505099528
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785692986694642
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
138.47060000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,5S,7S,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017700 (Resinacein D)
RDKit 3D
81 84 0 0 0 0 0 0 0 0999 V2000
7.9882 0.1420 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 0.8682 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.4989 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.6434 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 -1.7236 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -1.4205 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9858 -2.8040 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -1.1412 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2898 0.0384 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 0.6311 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -0.3328 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3177 -1.4277 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 0.2059 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -0.6342 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -1.8882 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8215 -3.0350 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.9156 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 -0.8257 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9116 0.3358 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -0.2412 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0861 -1.2995 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.2864 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 0.2682 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 1.5979 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8916 1.9664 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.6845 -1.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6783 3.1858 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 1.1333 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.1143 -0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6165 2.1255 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 1.5685 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 2.1719 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 1.9824 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 2.5523 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 2.4172 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 0.1913 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1057 -0.8853 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 0.7278 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.9899 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -0.2346 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 -1.1108 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -2.6550 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -2.0930 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -0.7486 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.5265 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -3.1429 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.6918 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -2.0303 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.3086 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 0.8038 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 1.6464 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 0.7312 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.5060 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -2.4190 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.2019 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -1.9874 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -3.7852 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -2.9233 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -1.8179 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.5770 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.0948 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 1.2379 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -2.2679 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -1.1307 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -1.3682 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 0.1690 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -1.3801 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.4471 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 0.4193 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 2.3643 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7411 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 3.8045 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 3.5288 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 3.3946 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 0.4782 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0724 1.9508 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 0.6425 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 0.9958 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 2.9540 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 2.6355 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2001 1.7141 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 6
14 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 6
26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
2 33 1 0
33 34 2 0
33 35 1 0
18 8 1 0
29 20 1 0
18 11 1 0
31 13 1 0
1 36 1 0
1 37 1 0
1 38 1 0
3 39 1 0
4 40 1 0
4 41 1 0
5 42 1 0
5 43 1 0
6 44 1 6
7 45 1 0
7 46 1 0
7 47 1 0
8 48 1 1
9 49 1 0
9 50 1 0
10 51 1 0
10 52 1 0
12 53 1 0
12 54 1 0
12 55 1 0
15 56 1 6
16 57 1 0
17 58 1 0
17 59 1 0
19 60 1 0
19 61 1 0
19 62 1 0
21 63 1 0
21 64 1 0
21 65 1 0
22 66 1 0
22 67 1 0
23 68 1 0
23 69 1 0
24 70 1 1
25 71 1 0
27 72 1 0
27 73 1 0
27 74 1 0
28 75 1 0
28 76 1 0
28 77 1 0
29 78 1 6
30 79 1 0
30 80 1 0
35 81 1 0
M END
PDB for NP0017700 (Resinacein D)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 7.988 0.142 0.917 0.00 0.00 C+0 HETATM 2 C UNK 0 6.906 0.868 0.165 0.00 0.00 C+0 HETATM 3 C UNK 0 5.649 0.499 0.296 0.00 0.00 C+0 HETATM 4 C UNK 0 5.274 -0.643 1.190 0.00 0.00 C+0 HETATM 5 C UNK 0 4.580 -1.724 0.450 0.00 0.00 C+0 HETATM 6 C UNK 0 3.291 -1.421 -0.261 0.00 0.00 C+0 HETATM 7 C UNK 0 2.986 -2.804 -0.944 0.00 0.00 C+0 HETATM 8 C UNK 0 2.115 -1.141 0.613 0.00 0.00 C+0 HETATM 9 C UNK 0 2.290 0.038 1.552 0.00 0.00 C+0 HETATM 10 C UNK 0 0.895 0.631 1.784 0.00 0.00 C+0 HETATM 11 C UNK 0 0.008 -0.333 1.144 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.318 -1.428 2.111 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.243 0.206 0.585 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.978 -0.634 -0.131 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.412 -1.888 -0.679 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.821 -3.035 -0.006 0.00 0.00 O+0 HETATM 17 C UNK 0 0.088 -1.916 -0.737 0.00 0.00 C+0 HETATM 18 C UNK 0 0.821 -0.826 -0.065 0.00 0.00 C+0 HETATM 19 C UNK 0 0.912 0.336 -1.025 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.393 -0.241 -0.345 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.086 -1.300 -1.175 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.101 -0.286 1.016 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.482 0.268 0.937 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.571 1.598 0.272 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.892 1.966 0.164 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.858 1.685 -1.047 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.678 3.186 -1.329 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.675 1.133 -2.186 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.465 1.114 -0.961 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.616 2.126 -0.273 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.720 1.569 0.755 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.324 2.172 1.779 0.00 0.00 O+0 HETATM 33 C UNK 0 7.220 1.982 -0.716 0.00 0.00 C+0 HETATM 34 O UNK 0 6.278 2.552 -1.320 0.00 0.00 O+0 HETATM 35 O UNK 0 8.541 2.417 -0.892 0.00 0.00 O+0 HETATM 36 H UNK 0 7.770 0.191 2.019 0.00 0.00 H+0 HETATM 37 H UNK 0 8.106 -0.885 0.570 0.00 0.00 H+0 HETATM 38 H UNK 0 8.919 0.728 0.782 0.00 0.00 H+0 HETATM 39 H UNK 0 4.847 0.990 -0.227 0.00 0.00 H+0 HETATM 40 H UNK 0 4.810 -0.235 2.084 0.00 0.00 H+0 HETATM 41 H UNK 0 6.292 -1.111 1.492 0.00 0.00 H+0 HETATM 42 H UNK 0 4.459 -2.655 1.088 0.00 0.00 H+0 HETATM 43 H UNK 0 5.341 -2.093 -0.323 0.00 0.00 H+0 HETATM 44 H UNK 0 3.480 -0.749 -1.083 0.00 0.00 H+0 HETATM 45 H UNK 0 2.678 -3.527 -0.181 0.00 0.00 H+0 HETATM 46 H UNK 0 4.010 -3.143 -1.317 0.00 0.00 H+0 HETATM 47 H UNK 0 2.396 -2.692 -1.833 0.00 0.00 H+0 HETATM 48 H UNK 0 1.952 -2.030 1.253 0.00 0.00 H+0 HETATM 49 H UNK 0 2.602 -0.309 2.573 0.00 0.00 H+0 HETATM 50 H UNK 0 2.974 0.804 1.212 0.00 0.00 H+0 HETATM 51 H UNK 0 0.925 1.646 1.354 0.00 0.00 H+0 HETATM 52 H UNK 0 0.651 0.731 2.857 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.425 -1.506 2.234 0.00 0.00 H+0 HETATM 54 H UNK 0 0.064 -2.419 1.865 0.00 0.00 H+0 HETATM 55 H UNK 0 0.053 -1.202 3.144 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.865 -1.987 -1.703 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.974 -3.785 -0.628 0.00 0.00 H+0 HETATM 58 H UNK 0 0.478 -2.923 -0.468 0.00 0.00 H+0 HETATM 59 H UNK 0 0.321 -1.818 -1.848 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.151 0.577 -1.310 0.00 0.00 H+0 HETATM 61 H UNK 0 1.426 0.095 -1.958 0.00 0.00 H+0 HETATM 62 H UNK 0 1.339 1.238 -0.600 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.939 -2.268 -0.608 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.187 -1.131 -1.093 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.736 -1.368 -2.203 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.512 0.169 1.808 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.195 -1.380 1.262 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.231 -0.447 0.516 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.824 0.419 2.003 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.082 2.364 0.941 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.143 2.741 0.708 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.910 3.805 -0.449 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.410 3.529 -2.119 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.682 3.395 -1.766 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.104 0.478 -2.869 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.072 1.951 -2.861 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.622 0.643 -1.816 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.118 0.996 -2.029 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.179 2.954 0.205 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.943 2.636 -1.024 0.00 0.00 H+0 HETATM 81 H UNK 0 9.200 1.714 -1.222 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 33 CONECT 3 2 4 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 8 44 CONECT 7 6 45 46 47 CONECT 8 6 9 18 48 CONECT 9 8 10 49 50 CONECT 10 9 11 51 52 CONECT 11 10 12 13 18 CONECT 12 11 53 54 55 CONECT 13 11 14 31 CONECT 14 13 15 20 CONECT 15 14 16 17 56 CONECT 16 15 57 CONECT 17 15 18 58 59 CONECT 18 17 19 8 11 CONECT 19 18 60 61 62 CONECT 20 14 21 22 29 CONECT 21 20 63 64 65 CONECT 22 20 23 66 67 CONECT 23 22 24 68 69 CONECT 24 23 25 26 70 CONECT 25 24 71 CONECT 26 24 27 28 29 CONECT 27 26 72 73 74 CONECT 28 26 75 76 77 CONECT 29 26 30 20 78 CONECT 30 29 31 79 80 CONECT 31 30 32 13 CONECT 32 31 CONECT 33 2 34 35 CONECT 34 33 CONECT 35 33 81 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 12 CONECT 54 12 CONECT 55 12 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 19 CONECT 61 19 CONECT 62 19 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 35 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0017700 (Resinacein D)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0017700 (Resinacein D)InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,21-,22-,23+,28+,29+,30-/m1/s1 3D Structure for NP0017700 (Resinacein D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 486.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 486.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,6R)-6-[(2S,5S,7S,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,6R)-6-[(2S,5S,7S,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CC\C=C(/C)C(O)=O)C1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19?,21-,22?,23+,28+,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QBAAQLPBKJNUHF-YOZTVSFCSA-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 | NPA023678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442394 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
