Showing NP-Card for (22S)-moretan-29-ol (NP0003787)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (22S)-moretan-29-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (22S)-moretan-29-ol is found in Frankia sp. Based on a literature review very few articles have been published on (2S)-2-[(1R,2R,5S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]propan-1-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003787 ((22S)-moretan-29-ol)
Mrv1652307012117483D
83 87 0 0 0 0 999 V2000
5.5969 2.3873 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 0.9692 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0486 0.4844 -0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2950 -0.8051 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 0.0527 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8294 -1.3258 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3864 -1.8009 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6499 -0.4688 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9871 0.0173 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.2928 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6914 1.6262 -0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2387 1.4384 -1.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4530 0.6145 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2350 1.5564 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.6193 0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4620 -1.5016 1.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7585 -2.0014 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5865 -0.7467 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0268 -1.0266 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2826 -1.9439 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.7462 1.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0720 -1.8212 1.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7648 -0.5375 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2051 0.2784 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6595 1.7228 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.0894 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 0.2917 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1162 1.1946 -1.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7271 1.5351 -0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8908 0.2443 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7118 -0.0924 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 2.8525 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 3.0271 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 2.3446 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.9229 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8131 1.1374 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 0.6558 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -1.3321 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.0805 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.0575 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.2609 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -2.2555 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -2.4201 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 1.0493 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -0.6156 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -0.1571 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.2756 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 2.1877 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 2.3219 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 0.8646 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 2.4045 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 1.8139 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 1.3087 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 2.5468 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -1.2251 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.3325 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -0.8523 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -2.4393 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -2.7332 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -0.2943 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 -2.7626 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -2.5389 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.4710 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -1.3240 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -2.8252 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -2.1850 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -2.6059 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 -0.7440 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 0.0367 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 1.6787 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 2.3420 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 2.0918 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -1.1840 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 0.3322 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 0.3867 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.7895 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 2.1549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.7746 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 1.8291 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.3250 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.8813 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -0.7224 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -0.5449 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 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 1 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 0 0 0 0
19 20 1 6 0 0 0
19 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 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
10 5 1 0 0 0 0
30 13 1 0 0 0 0
15 8 1 0 0 0 0
30 18 1 0 0 0 0
27 19 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 1 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 6 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 47 1 6 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 6 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 1 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 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
25 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 1 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
M END
3D MOL for NP0003787 ((22S)-moretan-29-ol)
RDKit 3D
83 87 0 0 0 0 0 0 0 0999 V2000
5.5969 2.3873 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 0.9692 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0486 0.4844 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2950 -0.8051 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 0.0527 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8294 -1.3258 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -1.8009 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -0.4688 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9871 0.0173 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.2928 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6914 1.6262 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 1.4384 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 0.6145 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2350 1.5564 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.6193 0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4620 -1.5016 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -2.0014 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -0.7467 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0268 -1.0266 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2826 -1.9439 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.7462 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 -1.8212 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 -0.5375 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 0.2784 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6595 1.7228 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.0894 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 0.2917 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1162 1.1946 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 1.5351 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 0.2443 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7118 -0.0924 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 2.8525 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 3.0271 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 2.3446 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.9229 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8131 1.1374 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 0.6558 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -1.3321 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.0805 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.0575 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.2609 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -2.2555 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -2.4201 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 1.0493 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -0.6156 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -0.1571 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.2756 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 2.1877 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 2.3219 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 0.8646 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 2.4045 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 1.8139 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 1.3087 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 2.5468 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -1.2251 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.3325 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -0.8523 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -2.4393 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -2.7332 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -0.2943 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 -2.7626 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -2.5389 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.4710 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -1.3240 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -2.8252 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -2.1850 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -2.6059 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 -0.7440 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 0.0367 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 1.6787 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 2.3420 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 2.0918 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -1.1840 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 0.3322 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 0.3867 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.7895 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 2.1549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.7746 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 1.8291 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.3250 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.8813 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -0.7224 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -0.5449 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
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 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 6
10 5 1 0
30 13 1 0
15 8 1 0
30 18 1 0
27 19 1 0
1 32 1 0
1 33 1 0
1 34 1 0
2 35 1 1
3 36 1 0
3 37 1 0
4 38 1 0
5 39 1 6
6 40 1 0
6 41 1 0
7 42 1 0
7 43 1 0
9 44 1 0
9 45 1 0
9 46 1 0
10 47 1 6
11 48 1 0
11 49 1 0
12 50 1 0
12 51 1 0
14 52 1 0
14 53 1 0
14 54 1 0
15 55 1 6
16 56 1 0
16 57 1 0
17 58 1 0
17 59 1 0
18 60 1 1
20 61 1 0
20 62 1 0
20 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
25 70 1 0
25 71 1 0
25 72 1 0
26 73 1 0
26 74 1 0
26 75 1 0
27 76 1 1
28 77 1 0
28 78 1 0
29 79 1 0
29 80 1 0
31 81 1 0
31 82 1 0
31 83 1 0
M END
3D SDF for NP0003787 ((22S)-moretan-29-ol)
Mrv1652307012117483D
83 87 0 0 0 0 999 V2000
5.5969 2.3873 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 0.9692 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0486 0.4844 -0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2950 -0.8051 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 0.0527 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8294 -1.3258 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3864 -1.8009 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6499 -0.4688 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9871 0.0173 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.2928 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6914 1.6262 -0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2387 1.4384 -1.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4530 0.6145 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2350 1.5564 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.6193 0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4620 -1.5016 1.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7585 -2.0014 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5865 -0.7467 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0268 -1.0266 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2826 -1.9439 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.7462 1.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0720 -1.8212 1.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7648 -0.5375 0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2051 0.2784 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6595 1.7228 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.0894 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 0.2917 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1162 1.1946 -1.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7271 1.5351 -0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8908 0.2443 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7118 -0.0924 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 2.8525 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 3.0271 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 2.3446 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.9229 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8131 1.1374 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 0.6558 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -1.3321 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.0805 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.0575 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.2609 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -2.2555 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -2.4201 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 1.0493 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -0.6156 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -0.1571 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.2756 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 2.1877 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 2.3219 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 0.8646 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 2.4045 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 1.8139 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 1.3087 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 2.5468 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -1.2251 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.3325 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -0.8523 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -2.4393 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -2.7332 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -0.2943 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 -2.7626 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -2.5389 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.4710 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -1.3240 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -2.8252 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -2.1850 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -2.6059 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 -0.7440 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 0.0367 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 1.6787 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 2.3420 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 2.0918 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -1.1840 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 0.3322 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 0.3867 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.7895 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 2.1549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.7746 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 1.8291 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.3250 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.8813 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -0.7224 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -0.5449 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 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 1 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 0 0 0 0
19 20 1 6 0 0 0
19 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 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
10 5 1 0 0 0 0
30 13 1 0 0 0 0
15 8 1 0 0 0 0
30 18 1 0 0 0 0
27 19 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 1 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 6 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 47 1 6 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 6 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 1 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 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
25 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 1 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003787
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([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/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
> <INCHI_KEY>
JUVRJUWZCPMWHK-ZDAOYLFLSA-N
> <FORMULA>
C30H52O
> <MOLECULAR_WEIGHT>
428.745
> <EXACT_MASS>
428.401816294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
54.5329306703807
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(1R,2R,5S,6S,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]propan-1-ol
> <ALOGPS_LOGP>
6.38
> <JCHEM_LOGP>
7.667778472333334
> <ALOGPS_LOGS>
-7.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.685662052366126
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6240914182950563
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
131.467
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2R,5S,6S,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]propan-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0003787 ((22S)-moretan-29-ol)
RDKit 3D
83 87 0 0 0 0 0 0 0 0999 V2000
5.5969 2.3873 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 0.9692 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0486 0.4844 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2950 -0.8051 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 0.0527 -0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8294 -1.3258 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -1.8009 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -0.4688 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9871 0.0173 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.2928 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6914 1.6262 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 1.4384 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 0.6145 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2350 1.5564 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.6193 0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4620 -1.5016 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -2.0014 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -0.7467 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0268 -1.0266 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2826 -1.9439 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.7462 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 -1.8212 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 -0.5375 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 0.2784 -0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6595 1.7228 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.0894 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 0.2917 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1162 1.1946 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 1.5351 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 0.2443 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7118 -0.0924 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 2.8525 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 3.0271 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 2.3446 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.9229 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8131 1.1374 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 0.6558 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -1.3321 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.0805 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.0575 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.2609 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -2.2555 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -2.4201 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 1.0493 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -0.6156 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -0.1571 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -0.2756 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 2.1877 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 2.3219 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 0.8646 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 2.4045 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 1.8139 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 1.3087 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 2.5468 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -1.2251 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -2.3325 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -0.8523 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -2.4393 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -2.7332 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -0.2943 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 -2.7626 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -2.5389 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.4710 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -1.3240 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -2.8252 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -2.1850 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -2.6059 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8265 -0.7440 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 0.0367 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 1.6787 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 2.3420 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 2.0918 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -1.1840 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 0.3322 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 0.3867 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.7895 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 2.1549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.7746 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 1.8291 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.3250 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.8813 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -0.7224 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -0.5449 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
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 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 6
10 5 1 0
30 13 1 0
15 8 1 0
30 18 1 0
27 19 1 0
1 32 1 0
1 33 1 0
1 34 1 0
2 35 1 1
3 36 1 0
3 37 1 0
4 38 1 0
5 39 1 6
6 40 1 0
6 41 1 0
7 42 1 0
7 43 1 0
9 44 1 0
9 45 1 0
9 46 1 0
10 47 1 6
11 48 1 0
11 49 1 0
12 50 1 0
12 51 1 0
14 52 1 0
14 53 1 0
14 54 1 0
15 55 1 6
16 56 1 0
16 57 1 0
17 58 1 0
17 59 1 0
18 60 1 1
20 61 1 0
20 62 1 0
20 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
25 70 1 0
25 71 1 0
25 72 1 0
26 73 1 0
26 74 1 0
26 75 1 0
27 76 1 1
28 77 1 0
28 78 1 0
29 79 1 0
29 80 1 0
31 81 1 0
31 82 1 0
31 83 1 0
M END
PDB for NP0003787 ((22S)-moretan-29-ol)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 5.597 2.387 -0.331 0.00 0.00 C+0 HETATM 2 C UNK 0 5.635 0.969 0.203 0.00 0.00 C+0 HETATM 3 C UNK 0 7.049 0.484 -0.191 0.00 0.00 C+0 HETATM 4 O UNK 0 7.295 -0.805 0.208 0.00 0.00 O+0 HETATM 5 C UNK 0 4.697 0.053 -0.477 0.00 0.00 C+0 HETATM 6 C UNK 0 4.829 -1.326 0.155 0.00 0.00 C+0 HETATM 7 C UNK 0 3.386 -1.801 0.399 0.00 0.00 C+0 HETATM 8 C UNK 0 2.650 -0.469 0.639 0.00 0.00 C+0 HETATM 9 C UNK 0 2.987 0.017 1.973 0.00 0.00 C+0 HETATM 10 C UNK 0 3.287 0.293 -0.529 0.00 0.00 C+0 HETATM 11 C UNK 0 2.691 1.626 -0.559 0.00 0.00 C+0 HETATM 12 C UNK 0 1.239 1.438 -1.042 0.00 0.00 C+0 HETATM 13 C UNK 0 0.453 0.615 -0.007 0.00 0.00 C+0 HETATM 14 C UNK 0 0.235 1.556 1.126 0.00 0.00 C+0 HETATM 15 C UNK 0 1.210 -0.619 0.298 0.00 0.00 C+0 HETATM 16 C UNK 0 0.462 -1.502 1.272 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.759 -2.001 0.470 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.587 -0.747 0.247 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.027 -1.027 -0.044 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.283 -1.944 -1.180 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.566 -1.746 1.209 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.072 -1.821 1.203 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.765 -0.538 0.983 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.205 0.278 -0.157 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.660 1.723 0.143 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.823 -0.089 -1.459 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.733 0.292 -0.088 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.116 1.195 -1.138 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.727 1.535 -0.574 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.891 0.244 -0.600 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.712 -0.092 -2.029 0.00 0.00 C+0 HETATM 32 H UNK 0 6.601 2.853 -0.099 0.00 0.00 H+0 HETATM 33 H UNK 0 4.866 3.027 0.175 0.00 0.00 H+0 HETATM 34 H UNK 0 5.530 2.345 -1.416 0.00 0.00 H+0 HETATM 35 H UNK 0 5.650 0.923 1.310 0.00 0.00 H+0 HETATM 36 H UNK 0 7.813 1.137 0.322 0.00 0.00 H+0 HETATM 37 H UNK 0 7.193 0.656 -1.272 0.00 0.00 H+0 HETATM 38 H UNK 0 7.719 -1.332 -0.526 0.00 0.00 H+0 HETATM 39 H UNK 0 5.107 -0.081 -1.526 0.00 0.00 H+0 HETATM 40 H UNK 0 5.331 -2.058 -0.474 0.00 0.00 H+0 HETATM 41 H UNK 0 5.249 -1.261 1.198 0.00 0.00 H+0 HETATM 42 H UNK 0 2.986 -2.256 -0.520 0.00 0.00 H+0 HETATM 43 H UNK 0 3.309 -2.420 1.296 0.00 0.00 H+0 HETATM 44 H UNK 0 3.377 1.049 2.053 0.00 0.00 H+0 HETATM 45 H UNK 0 3.790 -0.616 2.460 0.00 0.00 H+0 HETATM 46 H UNK 0 2.103 -0.157 2.656 0.00 0.00 H+0 HETATM 47 H UNK 0 2.878 -0.276 -1.429 0.00 0.00 H+0 HETATM 48 H UNK 0 2.630 2.188 0.370 0.00 0.00 H+0 HETATM 49 H UNK 0 3.133 2.322 -1.324 0.00 0.00 H+0 HETATM 50 H UNK 0 1.370 0.865 -1.995 0.00 0.00 H+0 HETATM 51 H UNK 0 0.776 2.405 -1.238 0.00 0.00 H+0 HETATM 52 H UNK 0 1.143 1.814 1.702 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.533 1.309 1.848 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.067 2.547 0.665 0.00 0.00 H+0 HETATM 55 H UNK 0 1.228 -1.225 -0.662 0.00 0.00 H+0 HETATM 56 H UNK 0 1.093 -2.333 1.593 0.00 0.00 H+0 HETATM 57 H UNK 0 0.102 -0.852 2.086 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.405 -2.439 -0.485 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.228 -2.733 1.114 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.634 -0.294 1.288 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.025 -2.763 -0.925 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.360 -2.539 -1.453 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.737 -1.471 -2.082 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.166 -1.324 2.128 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.250 -2.825 1.075 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.347 -2.185 2.236 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.455 -2.606 0.520 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.827 -0.744 0.735 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.775 0.037 1.943 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.664 1.679 0.613 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.648 2.342 -0.754 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.974 2.092 0.952 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.054 -1.184 -1.557 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.295 0.332 -2.313 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.850 0.387 -1.479 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.479 0.790 0.902 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.662 2.155 -1.185 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.085 0.775 -2.135 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.957 1.829 0.492 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.260 2.325 -1.156 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.569 0.881 -2.591 0.00 0.00 H+0 HETATM 82 H UNK 0 0.140 -0.722 -2.296 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.588 -0.545 -2.530 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 5 35 CONECT 3 2 4 36 37 CONECT 4 3 38 CONECT 5 2 6 10 39 CONECT 6 5 7 40 41 CONECT 7 6 8 42 43 CONECT 8 7 9 10 15 CONECT 9 8 44 45 46 CONECT 10 8 11 5 47 CONECT 11 10 12 48 49 CONECT 12 11 13 50 51 CONECT 13 12 14 15 30 CONECT 14 13 52 53 54 CONECT 15 13 16 8 55 CONECT 16 15 17 56 57 CONECT 17 16 18 58 59 CONECT 18 17 19 30 60 CONECT 19 18 20 21 27 CONECT 20 19 61 62 63 CONECT 21 19 22 64 65 CONECT 22 21 23 66 67 CONECT 23 22 24 68 69 CONECT 24 23 25 26 27 CONECT 25 24 70 71 72 CONECT 26 24 73 74 75 CONECT 27 24 28 19 76 CONECT 28 27 29 77 78 CONECT 29 28 30 79 80 CONECT 30 29 31 13 18 CONECT 31 30 81 82 83 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 25 CONECT 71 25 CONECT 72 25 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 28 CONECT 78 28 CONECT 79 29 CONECT 80 29 CONECT 81 31 CONECT 82 31 CONECT 83 31 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END SMILES for NP0003787 ((22S)-moretan-29-ol)[H]OC([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 NP0003787 ((22S)-moretan-29-ol)InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 3D Structure for NP0003787 ((22S)-moretan-29-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H52O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 428.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 428.40182 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(1R,2R,5S,6S,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]propan-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(1R,2R,5S,6S,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]propan-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CO)C1CC[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/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21?,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JUVRJUWZCPMWHK-ZDAOYLFLSA-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 | NPA000520 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436300 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
