Showing NP-Card for Sterenoid I (NP0017145)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:56:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017145 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sterenoid I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sterenoid I is found in Stereum sp. Based on a literature review very few articles have been published on (3S,4aR,6bR,9R,10R,10aR,11bS)-9-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,6b,10,11b-pentamethyl-1H,2H,3H,4H,4aH,5H,6H,6bH,7H,8H,9H,10H,10aH,11H,11bH-cyclohexa[a]fluorene-3,10-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017145 (Sterenoid I)
Mrv1652307042107253D
83 86 0 0 0 0 999 V2000
3.4705 1.0088 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.2692 -1.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5513 -0.5881 -0.9231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7904 0.2249 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.1884 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8220 0.9960 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4707 0.7236 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 0.6853 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 2.3633 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.6331 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0877 -1.2950 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7624 -1.2450 0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4111 -1.5429 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5995 -3.0655 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -0.9007 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -0.4937 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.6258 -1.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2479 -1.1051 -1.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -0.0200 -1.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4643 1.2435 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 0.2005 -2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.0039 -0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8902 1.4073 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.8450 -1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1628 -0.4432 -0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6204 -0.0809 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5675 0.9669 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 0.3534 1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9671 -0.1989 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 1.8734 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -0.1817 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1987 0.3209 2.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0926 -0.7156 2.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3660 1.6703 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 1.7047 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 0.3394 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 0.9788 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -1.2398 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.2497 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.8733 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -0.4592 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 1.4460 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5727 0.6544 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1581 -0.2854 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 0.6434 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4995 1.4978 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -0.3156 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 2.8503 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -1.4668 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -2.3592 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.7986 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.0215 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -0.2750 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -3.3499 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -3.4607 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -3.4939 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 0.3846 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.3187 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.9495 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.6564 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 1.1187 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.0105 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.9670 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.5016 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.6523 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 2.1673 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -1.9037 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -0.6980 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.3818 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8063 -1.2948 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 -0.9240 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8124 1.3312 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 0.4389 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -0.1644 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -1.2118 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 2.1679 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4016 2.1451 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 2.4273 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -1.2969 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 1.2676 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 0.4303 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -1.6762 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 -0.3428 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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
6 9 1 1 0 0 0
2 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 6 0 0 0
13 15 1 0 0 0 0
15 16 2 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 0 0 0 0
19 21 1 6 0 0 0
16 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
19 10 1 0 0 0 0
31 22 1 0 0 0 0
18 13 1 0 0 0 0
33 15 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
2 37 1 1 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 6 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 6 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 1 0 0 0
27 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 1 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
M END
3D MOL for NP0017145 (Sterenoid I)
RDKit 3D
83 86 0 0 0 0 0 0 0 0999 V2000
3.4705 1.0088 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.2692 -1.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5513 -0.5881 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 0.2249 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.1884 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8220 0.9960 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4707 0.7236 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 0.6853 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 2.3633 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.6331 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0877 -1.2950 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -1.2450 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -1.5429 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5995 -3.0655 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -0.9007 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -0.4937 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.6258 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -1.1051 -1.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -0.0200 -1.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4643 1.2435 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 0.2005 -2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.0039 -0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8902 1.4073 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.8450 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 -0.4432 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 -0.0809 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5675 0.9669 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 0.3534 1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9671 -0.1989 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 1.8734 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -0.1817 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1987 0.3209 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -0.7156 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 1.6703 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 1.7047 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 0.3394 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 0.9788 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -1.2398 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.2497 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.8733 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -0.4592 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 1.4460 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5727 0.6544 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1581 -0.2854 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 0.6434 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4995 1.4978 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -0.3156 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 2.8503 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -1.4668 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -2.3592 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.7986 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.0215 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -0.2750 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -3.3499 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -3.4607 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -3.4939 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 0.3846 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.3187 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.9495 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.6564 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 1.1187 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.0105 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.9670 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.5016 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.6523 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 2.1673 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -1.9037 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -0.6980 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.3818 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8063 -1.2948 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 -0.9240 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8124 1.3312 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 0.4389 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -0.1644 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -1.2118 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 2.1679 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4016 2.1451 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 2.4273 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -1.2969 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 1.2676 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 0.4303 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -1.6762 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 -0.3428 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 1
2 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 6
13 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 6
16 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 1
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
19 10 1 0
31 22 1 0
18 13 1 0
33 15 1 0
1 34 1 0
1 35 1 0
1 36 1 0
2 37 1 1
3 38 1 0
3 39 1 0
4 40 1 0
5 41 1 0
7 42 1 0
7 43 1 0
7 44 1 0
8 45 1 0
8 46 1 0
8 47 1 0
9 48 1 0
10 49 1 6
11 50 1 0
11 51 1 0
12 52 1 0
12 53 1 0
14 54 1 0
14 55 1 0
14 56 1 0
17 57 1 0
17 58 1 0
18 59 1 6
20 60 1 0
20 61 1 0
20 62 1 0
21 63 1 0
23 64 1 0
23 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 0
25 70 1 0
26 71 1 1
27 72 1 0
29 73 1 0
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
30 78 1 0
31 79 1 1
32 80 1 0
32 81 1 0
33 82 1 0
33 83 1 0
M END
3D SDF for NP0017145 (Sterenoid I)
Mrv1652307042107253D
83 86 0 0 0 0 999 V2000
3.4705 1.0088 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.2692 -1.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5513 -0.5881 -0.9231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7904 0.2249 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.1884 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8220 0.9960 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4707 0.7236 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 0.6853 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 2.3633 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.6331 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0877 -1.2950 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7624 -1.2450 0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4111 -1.5429 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5995 -3.0655 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -0.9007 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -0.4937 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.6258 -1.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2479 -1.1051 -1.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -0.0200 -1.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4643 1.2435 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 0.2005 -2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.0039 -0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8902 1.4073 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.8450 -1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1628 -0.4432 -0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6204 -0.0809 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5675 0.9669 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 0.3534 1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9671 -0.1989 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 1.8734 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -0.1817 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1987 0.3209 2.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0926 -0.7156 2.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3660 1.6703 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 1.7047 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 0.3394 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 0.9788 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -1.2398 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.2497 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.8733 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -0.4592 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 1.4460 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5727 0.6544 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1581 -0.2854 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 0.6434 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4995 1.4978 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -0.3156 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 2.8503 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -1.4668 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -2.3592 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.7986 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.0215 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -0.2750 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -3.3499 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -3.4607 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -3.4939 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 0.3846 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.3187 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.9495 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.6564 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 1.1187 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.0105 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.9670 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.5016 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.6523 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 2.1673 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -1.9037 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -0.6980 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.3818 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8063 -1.2948 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 -0.9240 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8124 1.3312 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 0.4389 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -0.1644 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -1.2118 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 2.1679 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4016 2.1451 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 2.4273 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -1.2969 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 1.2676 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 0.4303 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -1.6762 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 -0.3428 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 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
6 9 1 1 0 0 0
2 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 6 0 0 0
13 15 1 0 0 0 0
15 16 2 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 0 0 0 0
19 21 1 6 0 0 0
16 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
19 10 1 0 0 0 0
31 22 1 0 0 0 0
18 13 1 0 0 0 0
33 15 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
2 37 1 1 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 6 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 6 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 1 0 0 0
27 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 1 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017145
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(10-9-15-26(2,3)32)20-13-16-28(6)21-11-12-23-27(4,5)25(31)14-17-29(23,7)22(21)18-24(28)30(20,8)33/h9,15,19-20,23-25,31-33H,10-14,16-18H2,1-8H3/b15-9+/t19-,20-,23+,24-,25+,28+,29-,30-/m1/s1
> <INCHI_KEY>
DGYKMXWOZPFSKK-OGMKYOEBSA-N
> <FORMULA>
C30H50O3
> <MOLECULAR_WEIGHT>
458.727
> <EXACT_MASS>
458.37599547
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
55.04845762638837
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R,16R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-5,15-diol
> <ALOGPS_LOGP>
5.75
> <JCHEM_LOGP>
5.184841601999998
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.55378682563487
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.781315977562702
> <JCHEM_PKA_STRONGEST_BASIC>
0.14169467121247847
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
138.17199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R,16R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-5,15-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017145 (Sterenoid I)
RDKit 3D
83 86 0 0 0 0 0 0 0 0999 V2000
3.4705 1.0088 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.2692 -1.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5513 -0.5881 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 0.2249 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.1884 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8220 0.9960 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4707 0.7236 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7578 0.6853 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 2.3633 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.6331 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0877 -1.2950 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -1.2450 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -1.5429 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5995 -3.0655 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -0.9007 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -0.4937 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.6258 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -1.1051 -1.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -0.0200 -1.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4643 1.2435 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 0.2005 -2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.0039 -0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8902 1.4073 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.8450 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 -0.4432 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 -0.0809 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5675 0.9669 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 0.3534 1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9671 -0.1989 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 1.8734 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -0.1817 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1987 0.3209 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -0.7156 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 1.6703 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 1.7047 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 0.3394 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 0.9788 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -1.2398 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.2497 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.8733 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -0.4592 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 1.4460 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5727 0.6544 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1581 -0.2854 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 0.6434 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4995 1.4978 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -0.3156 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 2.8503 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -1.4668 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -2.3592 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.7986 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.0215 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -0.2750 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -3.3499 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -3.4607 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -3.4939 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 0.3846 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.3187 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.9495 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.6564 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 1.1187 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 2.0105 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.9670 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.5016 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.6523 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 2.1673 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -1.9037 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -0.6980 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.3818 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8063 -1.2948 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 -0.9240 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8124 1.3312 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 0.4389 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -0.1644 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -1.2118 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 2.1679 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4016 2.1451 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 2.4273 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -1.2969 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 1.2676 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 0.4303 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -1.6762 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 -0.3428 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 1
2 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 6
13 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 6
16 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 1
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
19 10 1 0
31 22 1 0
18 13 1 0
33 15 1 0
1 34 1 0
1 35 1 0
1 36 1 0
2 37 1 1
3 38 1 0
3 39 1 0
4 40 1 0
5 41 1 0
7 42 1 0
7 43 1 0
7 44 1 0
8 45 1 0
8 46 1 0
8 47 1 0
9 48 1 0
10 49 1 6
11 50 1 0
11 51 1 0
12 52 1 0
12 53 1 0
14 54 1 0
14 55 1 0
14 56 1 0
17 57 1 0
17 58 1 0
18 59 1 6
20 60 1 0
20 61 1 0
20 62 1 0
21 63 1 0
23 64 1 0
23 65 1 0
23 66 1 0
24 67 1 0
24 68 1 0
25 69 1 0
25 70 1 0
26 71 1 1
27 72 1 0
29 73 1 0
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
30 78 1 0
31 79 1 1
32 80 1 0
32 81 1 0
33 82 1 0
33 83 1 0
M END
PDB for NP0017145 (Sterenoid I)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 3.470 1.009 -2.401 0.00 0.00 C+0 HETATM 2 C UNK 0 3.302 0.269 -1.111 0.00 0.00 C+0 HETATM 3 C UNK 0 4.551 -0.588 -0.923 0.00 0.00 C+0 HETATM 4 C UNK 0 5.790 0.225 -0.865 0.00 0.00 C+0 HETATM 5 C UNK 0 6.572 0.188 0.231 0.00 0.00 C+0 HETATM 6 C UNK 0 7.822 0.996 0.314 0.00 0.00 C+0 HETATM 7 C UNK 0 8.471 0.724 1.652 0.00 0.00 C+0 HETATM 8 C UNK 0 8.758 0.685 -0.836 0.00 0.00 C+0 HETATM 9 O UNK 0 7.555 2.363 0.257 0.00 0.00 O+0 HETATM 10 C UNK 0 2.112 -0.633 -1.052 0.00 0.00 C+0 HETATM 11 C UNK 0 2.088 -1.295 0.302 0.00 0.00 C+0 HETATM 12 C UNK 0 0.762 -1.245 0.981 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.411 -1.543 0.117 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.600 -3.066 0.109 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.670 -0.901 0.591 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.406 -0.494 -0.436 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.596 -0.626 -1.683 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.248 -1.105 -1.287 0.00 0.00 C+0 HETATM 19 C UNK 0 0.824 -0.020 -1.459 0.00 0.00 C+0 HETATM 20 C UNK 0 0.464 1.244 -0.773 0.00 0.00 C+0 HETATM 21 O UNK 0 0.870 0.201 -2.857 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.802 0.004 -0.316 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.890 1.407 -0.824 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.761 -0.845 -1.146 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.163 -0.443 -0.960 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.620 -0.081 0.391 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.567 0.967 0.267 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.620 0.353 1.383 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.967 -0.199 2.781 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.609 1.873 1.604 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.257 -0.182 1.089 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.199 0.321 2.030 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.093 -0.716 2.021 0.00 0.00 C+0 HETATM 34 H UNK 0 4.366 1.670 -2.270 0.00 0.00 H+0 HETATM 35 H UNK 0 2.639 1.705 -2.632 0.00 0.00 H+0 HETATM 36 H UNK 0 3.727 0.339 -3.248 0.00 0.00 H+0 HETATM 37 H UNK 0 3.265 0.979 -0.288 0.00 0.00 H+0 HETATM 38 H UNK 0 4.503 -1.240 -0.053 0.00 0.00 H+0 HETATM 39 H UNK 0 4.667 -1.250 -1.832 0.00 0.00 H+0 HETATM 40 H UNK 0 6.136 0.873 -1.662 0.00 0.00 H+0 HETATM 41 H UNK 0 6.230 -0.459 1.030 0.00 0.00 H+0 HETATM 42 H UNK 0 8.197 1.446 2.429 0.00 0.00 H+0 HETATM 43 H UNK 0 9.573 0.654 1.499 0.00 0.00 H+0 HETATM 44 H UNK 0 8.158 -0.285 2.039 0.00 0.00 H+0 HETATM 45 H UNK 0 8.163 0.643 -1.773 0.00 0.00 H+0 HETATM 46 H UNK 0 9.499 1.498 -0.944 0.00 0.00 H+0 HETATM 47 H UNK 0 9.218 -0.316 -0.721 0.00 0.00 H+0 HETATM 48 H UNK 0 7.842 2.850 1.067 0.00 0.00 H+0 HETATM 49 H UNK 0 2.313 -1.467 -1.793 0.00 0.00 H+0 HETATM 50 H UNK 0 2.414 -2.359 0.273 0.00 0.00 H+0 HETATM 51 H UNK 0 2.821 -0.799 1.005 0.00 0.00 H+0 HETATM 52 H UNK 0 0.781 -2.022 1.799 0.00 0.00 H+0 HETATM 53 H UNK 0 0.690 -0.275 1.518 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.388 -3.350 -0.588 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.735 -3.461 1.128 0.00 0.00 H+0 HETATM 56 H UNK 0 0.369 -3.494 -0.271 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.476 0.385 -2.155 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.063 -1.319 -2.414 0.00 0.00 H+0 HETATM 59 H UNK 0 0.080 -1.950 -1.939 0.00 0.00 H+0 HETATM 60 H UNK 0 1.265 1.656 -0.117 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.423 1.119 -0.097 0.00 0.00 H+0 HETATM 62 H UNK 0 0.119 2.010 -1.526 0.00 0.00 H+0 HETATM 63 H UNK 0 0.315 0.967 -3.069 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.106 1.502 -1.635 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.840 1.652 -1.330 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.597 2.167 -0.069 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.535 -1.904 -0.896 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.455 -0.698 -2.206 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.392 0.382 -1.699 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.806 -1.295 -1.339 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.223 -0.924 0.844 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.812 1.331 1.135 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.523 0.439 3.573 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.064 -0.164 2.922 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.545 -1.212 2.910 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.652 2.168 2.087 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.402 2.145 2.363 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.854 2.427 0.702 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.324 -1.297 1.262 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.730 1.268 1.656 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.542 0.430 3.070 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.518 -1.676 2.341 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.282 -0.343 2.650 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 10 37 CONECT 3 2 4 38 39 CONECT 4 3 5 40 CONECT 5 4 6 41 CONECT 6 5 7 8 9 CONECT 7 6 42 43 44 CONECT 8 6 45 46 47 CONECT 9 6 48 CONECT 10 2 11 19 49 CONECT 11 10 12 50 51 CONECT 12 11 13 52 53 CONECT 13 12 14 15 18 CONECT 14 13 54 55 56 CONECT 15 13 16 33 CONECT 16 15 17 22 CONECT 17 16 18 57 58 CONECT 18 17 19 13 59 CONECT 19 18 20 21 10 CONECT 20 19 60 61 62 CONECT 21 19 63 CONECT 22 16 23 24 31 CONECT 23 22 64 65 66 CONECT 24 22 25 67 68 CONECT 25 24 26 69 70 CONECT 26 25 27 28 71 CONECT 27 26 72 CONECT 28 26 29 30 31 CONECT 29 28 73 74 75 CONECT 30 28 76 77 78 CONECT 31 28 32 22 79 CONECT 32 31 33 80 81 CONECT 33 32 15 82 83 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 20 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 27 CONECT 73 29 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 32 CONECT 81 32 CONECT 82 33 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0017145 (Sterenoid I)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C3([H])[H])C([H])([H])[H] INCHI for NP0017145 (Sterenoid I)InChI=1S/C30H50O3/c1-19(10-9-15-26(2,3)32)20-13-16-28(6)21-11-12-23-27(4,5)25(31)14-17-29(23,7)22(21)18-24(28)30(20,8)33/h9,15,19-20,23-25,31-33H,10-14,16-18H2,1-8H3/b15-9+/t19-,20-,23+,24-,25+,28+,29-,30-/m1/s1 3D Structure for NP0017145 (Sterenoid I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 458.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 458.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,7R,11R,14R,15R,16R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-5,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,7R,11R,14R,15R,16R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-5,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H](CC3=C2CC[C@H]2C(C)(C)[C@@H](O)CC[C@]32C)[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H50O3/c1-19(10-9-15-26(2,3)32)20-13-16-28(6)21-11-12-23-27(4,5)25(31)14-17-29(23,7)22(21)18-24(28)30(20,8)33/h9,15,19-20,23-25,31-33H,10-14,16-18H2,1-8H3/b15-9+/t19-,20-,23+,24-,25+,28+,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGYKMXWOZPFSKK-OGMKYOEBSA-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 | NPA021707 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441594 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
