Showing NP-Card for (22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate (NP0003786)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003786 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate is found in Frankia sp. Based on a literature review very few articles have been published on (4R)-4-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]pentyl acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)
Mrv1652307012117483D
94 98 0 0 0 0 999 V2000
10.9672 1.2589 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6667 0.5722 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -0.6678 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.2585 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2218 0.5341 -1.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1327 1.5134 -0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7426 0.9297 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5684 -0.1342 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8499 0.5225 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.0034 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -2.0678 1.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8867 -2.1271 1.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3239 -0.7697 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6510 0.1806 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -0.5592 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6629 0.7420 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1763 0.7136 -1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7018 0.2474 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0394 1.4762 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -0.8660 0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0133 -1.2126 2.0595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4057 -1.5935 1.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9196 -0.5555 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3806 -0.7015 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7095 -2.0665 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.4906 1.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8586 0.8960 1.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8151 1.0136 0.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1555 0.7025 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1887 2.0134 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 -0.3081 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 0.4113 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9256 0.3368 -1.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4801 0.6071 -1.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0009 -0.3479 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7099 -1.6280 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0273 2.0868 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7857 0.5491 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 1.6099 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -0.2107 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 0.0702 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 2.2247 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 2.1385 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.4965 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 1.7936 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -0.8169 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 0.8252 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.5338 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.0879 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.6214 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -3.0987 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.9110 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -2.8997 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -2.3004 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 0.3191 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.2282 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 1.1702 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.3056 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 1.6124 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 0.8456 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 1.7903 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 0.1797 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.2271 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.2744 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 2.0417 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -1.7865 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -2.1711 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.5225 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.6101 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -2.6239 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 0.4005 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -2.8603 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 -2.1649 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 -2.3025 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -0.6645 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.1856 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 0.8998 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 1.7005 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2897 2.0165 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 0.2892 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 1.8111 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 2.7254 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 2.4469 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 0.2304 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 -0.8640 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 -0.9869 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 1.3455 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -0.5932 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 1.1962 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 0.4256 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 1.6632 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -1.7312 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -2.5477 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.6747 -1.7254 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 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 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 1 6 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
29 30 1 6 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
15 10 1 0 0 0 0
35 18 1 0 0 0 0
20 13 1 0 0 0 0
35 23 1 0 0 0 0
32 24 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 46 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 6 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 6 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 6 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
23 71 1 1 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
31 86 1 0 0 0 0
32 87 1 1 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
34 90 1 0 0 0 0
34 91 1 0 0 0 0
36 92 1 0 0 0 0
36 93 1 0 0 0 0
36 94 1 0 0 0 0
M END
3D MOL for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)
RDKit 3D
94 98 0 0 0 0 0 0 0 0999 V2000
10.9672 1.2589 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6667 0.5722 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -0.6678 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.2585 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2218 0.5341 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 1.5134 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 0.9297 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -0.1342 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8499 0.5225 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.0034 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -2.0678 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -2.1271 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -0.7697 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6510 0.1806 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -0.5592 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6629 0.7420 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 0.7136 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 0.2474 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0394 1.4762 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -0.8660 0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0133 -1.2126 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -1.5935 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 -0.5555 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3806 -0.7015 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7095 -2.0665 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.4906 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 0.8960 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 1.0136 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 0.7025 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1887 2.0134 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 -0.3081 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 0.4113 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9256 0.3368 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.6071 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -0.3479 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7099 -1.6280 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0273 2.0868 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7857 0.5491 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 1.6099 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -0.2107 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 0.0702 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 2.2247 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 2.1385 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.4965 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 1.7936 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -0.8169 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 0.8252 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.5338 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.0879 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.6214 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -3.0987 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.9110 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -2.8997 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -2.3004 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 0.3191 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.2282 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 1.1702 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.3056 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 1.6124 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 0.8456 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 1.7903 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 0.1797 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.2271 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.2744 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 2.0417 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -1.7865 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -2.1711 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.5225 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.6101 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -2.6239 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 0.4005 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -2.8603 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 -2.1649 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 -2.3025 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -0.6645 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.1856 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 0.8998 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 1.7005 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2897 2.0165 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 0.2892 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 1.8111 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 2.7254 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 2.4469 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 0.2304 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 -0.8640 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 -0.9869 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 1.3455 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -0.5932 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 1.1962 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 0.4256 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 1.6632 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -1.7312 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -2.5477 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.6747 -1.7254 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 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 6
15 10 1 0
35 18 1 0
20 13 1 0
35 23 1 0
32 24 1 0
1 37 1 0
1 38 1 0
1 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
7 44 1 0
7 45 1 0
8 46 1 6
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 6
11 51 1 0
11 52 1 0
12 53 1 0
12 54 1 0
14 55 1 0
14 56 1 0
14 57 1 0
15 58 1 6
16 59 1 0
16 60 1 0
17 61 1 0
17 62 1 0
19 63 1 0
19 64 1 0
19 65 1 0
20 66 1 6
21 67 1 0
21 68 1 0
22 69 1 0
22 70 1 0
23 71 1 1
25 72 1 0
25 73 1 0
25 74 1 0
26 75 1 0
26 76 1 0
27 77 1 0
27 78 1 0
28 79 1 0
28 80 1 0
30 81 1 0
30 82 1 0
30 83 1 0
31 84 1 0
31 85 1 0
31 86 1 0
32 87 1 1
33 88 1 0
33 89 1 0
34 90 1 0
34 91 1 0
36 92 1 0
36 93 1 0
36 94 1 0
M END
3D SDF for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)
Mrv1652307012117483D
94 98 0 0 0 0 999 V2000
10.9672 1.2589 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6667 0.5722 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -0.6678 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.2585 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2218 0.5341 -1.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1327 1.5134 -0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7426 0.9297 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5684 -0.1342 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8499 0.5225 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.0034 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -2.0678 1.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8867 -2.1271 1.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3239 -0.7697 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6510 0.1806 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -0.5592 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6629 0.7420 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1763 0.7136 -1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7018 0.2474 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0394 1.4762 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -0.8660 0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0133 -1.2126 2.0595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4057 -1.5935 1.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9196 -0.5555 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3806 -0.7015 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7095 -2.0665 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.4906 1.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8586 0.8960 1.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8151 1.0136 0.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1555 0.7025 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1887 2.0134 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 -0.3081 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 0.4113 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9256 0.3368 -1.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4801 0.6071 -1.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0009 -0.3479 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7099 -1.6280 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0273 2.0868 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7857 0.5491 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 1.6099 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -0.2107 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 0.0702 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 2.2247 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 2.1385 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.4965 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 1.7936 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -0.8169 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 0.8252 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.5338 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.0879 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.6214 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -3.0987 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.9110 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -2.8997 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -2.3004 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 0.3191 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.2282 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 1.1702 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.3056 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 1.6124 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 0.8456 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 1.7903 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 0.1797 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.2271 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.2744 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 2.0417 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -1.7865 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -2.1711 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.5225 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.6101 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -2.6239 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 0.4005 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -2.8603 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 -2.1649 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 -2.3025 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -0.6645 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.1856 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 0.8998 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 1.7005 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2897 2.0165 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 0.2892 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 1.8111 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 2.7254 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 2.4469 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 0.2304 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 -0.8640 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 -0.9869 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 1.3455 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -0.5932 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 1.1962 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 0.4256 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 1.6632 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -1.7312 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -2.5477 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.6747 -1.7254 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 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 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 1 6 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
29 30 1 6 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
15 10 1 0 0 0 0
35 18 1 0 0 0 0
20 13 1 0 0 0 0
35 23 1 0 0 0 0
32 24 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 46 1 6 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 6 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 6 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 6 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
23 71 1 1 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
31 86 1 0 0 0 0
32 87 1 1 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
34 90 1 0 0 0 0
34 91 1 0 0 0 0
36 92 1 0 0 0 0
36 93 1 0 0 0 0
36 94 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003786
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H58O2/c1-23(11-9-22-36-24(2)35)25-14-19-31(5)26(25)15-20-33(7)28(31)12-13-29-32(6)18-10-17-30(3,4)27(32)16-21-34(29,33)8/h23,25-29H,9-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,31+,32+,33-,34-/m1/s1
> <INCHI_KEY>
YHXLYBAPAPGTCA-DSFAHIJBSA-N
> <FORMULA>
C34H58O2
> <MOLECULAR_WEIGHT>
498.836
> <EXACT_MASS>
498.443681108
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
63.270925104340655
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]pentyl acetate
> <ALOGPS_LOGP>
7.16
> <JCHEM_LOGP>
8.920087482666666
> <ALOGPS_LOGS>
-7.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812497305767
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
149.8975
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]pentyl acetate
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)
RDKit 3D
94 98 0 0 0 0 0 0 0 0999 V2000
10.9672 1.2589 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6667 0.5722 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -0.6678 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.2585 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2218 0.5341 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 1.5134 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 0.9297 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -0.1342 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8499 0.5225 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.0034 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2988 -2.0678 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -2.1271 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -0.7697 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6510 0.1806 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -0.5592 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6629 0.7420 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 0.7136 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 0.2474 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0394 1.4762 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -0.8660 0.9002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0133 -1.2126 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -1.5935 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 -0.5555 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3806 -0.7015 0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7095 -2.0665 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.4906 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 0.8960 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 1.0136 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 0.7025 -0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1887 2.0134 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 -0.3081 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 0.4113 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9256 0.3368 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.6071 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -0.3479 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7099 -1.6280 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0273 2.0868 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7857 0.5491 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 1.6099 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -0.2107 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 0.0702 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 2.2247 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 2.1385 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.4965 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 1.7936 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -0.8169 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 0.8252 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.5338 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.0879 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.6214 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -3.0987 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.9110 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -2.8997 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -2.3004 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 0.3191 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.2282 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 1.1702 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.3056 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 1.6124 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 0.8456 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 1.7903 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 0.1797 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.2271 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.2744 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 2.0417 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -1.7865 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 -2.1711 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.5225 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -1.6101 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -2.6239 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 0.4005 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -2.8603 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 -2.1649 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 -2.3025 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -0.6645 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.1856 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 0.8998 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 1.7005 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2897 2.0165 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6532 0.2892 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 1.8111 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 2.7254 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 2.4469 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 0.2304 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 -0.8640 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 -0.9869 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 1.3455 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -0.5932 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 1.1962 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 0.4256 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 1.6632 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -1.7312 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -2.5477 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.6747 -1.7254 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 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 6
15 10 1 0
35 18 1 0
20 13 1 0
35 23 1 0
32 24 1 0
1 37 1 0
1 38 1 0
1 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
7 44 1 0
7 45 1 0
8 46 1 6
9 47 1 0
9 48 1 0
9 49 1 0
10 50 1 6
11 51 1 0
11 52 1 0
12 53 1 0
12 54 1 0
14 55 1 0
14 56 1 0
14 57 1 0
15 58 1 6
16 59 1 0
16 60 1 0
17 61 1 0
17 62 1 0
19 63 1 0
19 64 1 0
19 65 1 0
20 66 1 6
21 67 1 0
21 68 1 0
22 69 1 0
22 70 1 0
23 71 1 1
25 72 1 0
25 73 1 0
25 74 1 0
26 75 1 0
26 76 1 0
27 77 1 0
27 78 1 0
28 79 1 0
28 80 1 0
30 81 1 0
30 82 1 0
30 83 1 0
31 84 1 0
31 85 1 0
31 86 1 0
32 87 1 1
33 88 1 0
33 89 1 0
34 90 1 0
34 91 1 0
36 92 1 0
36 93 1 0
36 94 1 0
M END
PDB for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.967 1.259 -1.414 0.00 0.00 C+0 HETATM 2 C UNK 0 9.667 0.572 -1.402 0.00 0.00 C+0 HETATM 3 O UNK 0 9.624 -0.668 -1.610 0.00 0.00 O+0 HETATM 4 O UNK 0 8.465 1.258 -1.165 0.00 0.00 O+0 HETATM 5 C UNK 0 7.222 0.534 -1.165 0.00 0.00 C+0 HETATM 6 C UNK 0 6.133 1.513 -0.888 0.00 0.00 C+0 HETATM 7 C UNK 0 4.743 0.930 -0.855 0.00 0.00 C+0 HETATM 8 C UNK 0 4.568 -0.134 0.199 0.00 0.00 C+0 HETATM 9 C UNK 0 4.850 0.523 1.506 0.00 0.00 C+0 HETATM 10 C UNK 0 3.412 -1.003 0.019 0.00 0.00 C+0 HETATM 11 C UNK 0 3.299 -2.068 1.113 0.00 0.00 C+0 HETATM 12 C UNK 0 1.887 -2.127 1.579 0.00 0.00 C+0 HETATM 13 C UNK 0 1.324 -0.770 1.215 0.00 0.00 C+0 HETATM 14 C UNK 0 1.651 0.181 2.275 0.00 0.00 C+0 HETATM 15 C UNK 0 2.038 -0.559 -0.111 0.00 0.00 C+0 HETATM 16 C UNK 0 1.663 0.742 -0.660 0.00 0.00 C+0 HETATM 17 C UNK 0 0.176 0.714 -1.022 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.702 0.247 0.080 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.039 1.476 0.901 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.150 -0.866 0.900 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.013 -1.213 2.059 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.406 -1.593 1.571 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.920 -0.556 0.643 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.381 -0.702 0.288 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.710 -2.067 -0.256 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.252 -0.491 1.501 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.859 0.896 1.560 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.815 1.014 0.421 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.155 0.703 -0.883 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.189 2.013 -1.693 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.909 -0.308 -1.667 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.712 0.411 -0.661 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.926 0.337 -1.961 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.480 0.607 -1.550 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.001 -0.348 -0.515 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.710 -1.628 -1.250 0.00 0.00 C+0 HETATM 37 H UNK 0 11.027 2.087 -0.670 0.00 0.00 H+0 HETATM 38 H UNK 0 11.786 0.549 -1.133 0.00 0.00 H+0 HETATM 39 H UNK 0 11.247 1.610 -2.446 0.00 0.00 H+0 HETATM 40 H UNK 0 7.361 -0.211 -0.341 0.00 0.00 H+0 HETATM 41 H UNK 0 7.155 0.070 -2.159 0.00 0.00 H+0 HETATM 42 H UNK 0 6.127 2.225 -1.768 0.00 0.00 H+0 HETATM 43 H UNK 0 6.368 2.139 -0.023 0.00 0.00 H+0 HETATM 44 H UNK 0 4.501 0.497 -1.843 0.00 0.00 H+0 HETATM 45 H UNK 0 4.060 1.794 -0.703 0.00 0.00 H+0 HETATM 46 H UNK 0 5.473 -0.817 0.043 0.00 0.00 H+0 HETATM 47 H UNK 0 5.946 0.825 1.471 0.00 0.00 H+0 HETATM 48 H UNK 0 4.353 1.534 1.616 0.00 0.00 H+0 HETATM 49 H UNK 0 4.777 -0.088 2.400 0.00 0.00 H+0 HETATM 50 H UNK 0 3.663 -1.621 -0.910 0.00 0.00 H+0 HETATM 51 H UNK 0 3.543 -3.099 0.732 0.00 0.00 H+0 HETATM 52 H UNK 0 4.038 -1.911 1.921 0.00 0.00 H+0 HETATM 53 H UNK 0 1.313 -2.900 1.025 0.00 0.00 H+0 HETATM 54 H UNK 0 1.871 -2.300 2.675 0.00 0.00 H+0 HETATM 55 H UNK 0 0.789 0.319 2.938 0.00 0.00 H+0 HETATM 56 H UNK 0 2.457 -0.228 2.948 0.00 0.00 H+0 HETATM 57 H UNK 0 2.022 1.170 1.955 0.00 0.00 H+0 HETATM 58 H UNK 0 1.490 -1.306 -0.788 0.00 0.00 H+0 HETATM 59 H UNK 0 1.788 1.612 -0.017 0.00 0.00 H+0 HETATM 60 H UNK 0 2.154 0.846 -1.676 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.062 1.790 -1.283 0.00 0.00 H+0 HETATM 62 H UNK 0 0.058 0.180 -1.978 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.191 2.227 0.860 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.182 1.274 1.972 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.906 2.042 0.564 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.197 -1.787 0.233 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.589 -2.171 2.492 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.039 -0.523 2.897 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.007 -1.610 2.531 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.400 -2.624 1.243 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.900 0.401 1.253 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.131 -2.860 0.215 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.625 -2.165 -1.335 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.788 -2.303 -0.008 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.786 -0.665 2.463 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.145 -1.186 1.466 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.478 0.900 2.505 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.137 1.700 1.670 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.290 2.017 0.461 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.653 0.289 0.621 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.168 1.811 -2.774 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.445 2.725 -1.333 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.209 2.447 -1.485 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.705 0.230 -2.266 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.324 -0.864 -2.413 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.523 -0.987 -1.003 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.311 1.345 -0.156 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.059 -0.593 -2.502 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.235 1.196 -2.576 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.893 0.426 -2.499 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.398 1.663 -1.355 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.409 -1.731 -2.139 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.840 -2.548 -0.694 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.706 -1.675 -1.725 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 10 46 CONECT 9 8 47 48 49 CONECT 10 8 11 15 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 14 15 20 CONECT 14 13 55 56 57 CONECT 15 13 16 10 58 CONECT 16 15 17 59 60 CONECT 17 16 18 61 62 CONECT 18 17 19 20 35 CONECT 19 18 63 64 65 CONECT 20 18 21 13 66 CONECT 21 20 22 67 68 CONECT 22 21 23 69 70 CONECT 23 22 24 35 71 CONECT 24 23 25 26 32 CONECT 25 24 72 73 74 CONECT 26 24 27 75 76 CONECT 27 26 28 77 78 CONECT 28 27 29 79 80 CONECT 29 28 30 31 32 CONECT 30 29 81 82 83 CONECT 31 29 84 85 86 CONECT 32 29 33 24 87 CONECT 33 32 34 88 89 CONECT 34 33 35 90 91 CONECT 35 34 36 18 23 CONECT 36 35 92 93 94 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 21 CONECT 69 22 CONECT 70 22 CONECT 71 23 CONECT 72 25 CONECT 73 25 CONECT 74 25 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 27 CONECT 79 28 CONECT 80 28 CONECT 81 30 CONECT 82 30 CONECT 83 30 CONECT 84 31 CONECT 85 31 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 33 CONECT 90 34 CONECT 91 34 CONECT 92 36 CONECT 93 36 CONECT 94 36 MASTER 0 0 0 0 0 0 0 0 94 0 196 0 END SMILES for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate)InChI=1S/C34H58O2/c1-23(11-9-22-36-24(2)35)25-14-19-31(5)26(25)15-20-33(7)28(31)12-13-29-32(6)18-10-17-30(3,4)27(32)16-21-34(29,33)8/h23,25-29H,9-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,31+,32+,33-,34-/m1/s1 3D Structure for NP0003786 ((22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H58O2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 498.8360 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 498.44368 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]pentyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]pentyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CCCOC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H58O2/c1-23(11-9-22-36-24(2)35)25-14-19-31(5)26(25)15-20-33(7)28(31)12-13-29-32(6)18-10-17-30(3,4)27(32)16-21-34(29,33)8/h23,25-29H,9-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,31+,32+,33-,34-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YHXLYBAPAPGTCA-DSFAHIJBSA-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 | NPA014436 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437990 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101679117 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
