Showing NP-Card for gambieric acid d (NP0297630)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-10 08:09:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-10 08:09:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0297630 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gambieric acid d | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gambieric acid D, also known as gambierate D, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Gambieric acid D is an extremely weak basic (essentially neutral) compound (based on its pKa). gambieric acid d is found in Gambierdiscus toxicus. Gambieric acid D is a potentially toxic compound. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0297630 (gambieric acid d)
Mrv0541 08291401262D
111120 0 0 1 0 999 V2000
4.5416 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0156 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3688 -3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2274 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0632 -2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0165 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3315 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6655 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7678 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1807 1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7275 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4205 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1643 -1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6194 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3632 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9375 -3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5955 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4745 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6800 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3935 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9062 -2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5299 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8775 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 0.5802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9367 -1.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6614 1.3143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0820 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7387 -3.2276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5004 -1.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2163 -3.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5028 -2.7231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2357 -0.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7492 0.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8766 -1.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3845 -2.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6942 -1.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7022 -0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0434 -1.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9070 -1.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0345 -2.5416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4115 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3006 -1.5825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3728 -0.7596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2788 1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1757 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7992 -2.4048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3997 0.5319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7409 -0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 0.1297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5479 -1.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7140 -1.8075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0895 -0.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4831 -0.7780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0703 0.0079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5753 -4.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 2.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9028 -1.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1499 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2907 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0354 -2.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4273 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2095 -2.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8593 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5126 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9249 -0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5742 0.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2711 -0.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 -2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5742 2.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2001 2.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 1.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -2.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3071 0.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4993 -2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2016 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0390 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1832 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8046 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1082 -0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5224 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 -2.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0886 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3200 0.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5569 -0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2613 -0.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8544 -2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2274 -1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6951 -1.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -1.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7302 -1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8863 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4384 0.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 2 0 0 0 0
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19 18 1 0 0 0 0
34 1 1 0 0 0 0
34 20 2 0 0 0 0
34 21 1 0 0 0 0
35 2 1 6 0 0 0
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35 23 1 0 0 0 0
36 3 1 1 0 0 0
36 20 1 0 0 0 0
36 32 1 0 0 0 0
37 4 1 1 0 0 0
37 14 1 0 0 0 0
38 5 2 0 0 0 0
38 25 1 0 0 0 0
39 6 1 6 0 0 0
39 24 1 0 0 0 0
40 7 1 6 0 0 0
40 26 1 0 0 0 0
41 27 1 0 0 0 0
41 28 1 0 0 0 0
42 24 1 0 0 0 0
42 27 1 1 0 0 0
43 16 1 0 0 0 0
44 15 1 0 0 0 0
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45 18 1 0 0 0 0
46 21 1 1 0 0 0
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53 29 1 0 0 0 0
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55 22 1 0 0 0 0
56 26 1 0 0 0 0
57 23 1 0 0 0 0
58 39 1 0 0 0 0
58 40 1 6 0 0 0
59 37 1 0 0 0 0
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60 49 1 0 0 0 0
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62 8 1 1 0 0 0
62 19 1 0 0 0 0
62 51 1 0 0 0 0
63 9 1 6 0 0 0
63 31 1 0 0 0 0
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64 10 1 1 0 0 0
64 33 1 0 0 0 0
64 50 1 0 0 0 0
65 11 1 1 0 0 0
65 33 1 0 0 0 0
65 53 1 0 0 0 0
66 12 1 1 0 0 0
66 54 1 0 0 0 0
66 61 1 0 0 0 0
41 67 1 1 0 0 0
68 55 2 0 0 0 0
69 55 1 0 0 0 0
70 56 2 0 0 0 0
71 56 1 0 0 0 0
72 57 2 0 0 0 0
61 73 1 1 0 0 0
62 74 1 6 0 0 0
75 32 1 0 0 0 0
75 57 1 0 0 0 0
76 42 1 0 0 0 0
76 58 1 0 0 0 0
77 43 1 0 0 0 0
77 48 1 0 0 0 0
78 47 1 0 0 0 0
78 51 1 0 0 0 0
79 49 1 0 0 0 0
79 54 1 0 0 0 0
80 50 1 0 0 0 0
80 53 1 0 0 0 0
81 52 1 0 0 0 0
81 60 1 0 0 0 0
82 44 1 0 0 0 0
82 64 1 0 0 0 0
83 45 1 0 0 0 0
83 65 1 0 0 0 0
84 46 1 0 0 0 0
84 63 1 0 0 0 0
85 59 1 0 0 0 0
85 66 1 0 0 0 0
86 13 1 0 0 0 0
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88 20 1 0 0 0 0
35 89 1 1 0 0 0
36 90 1 6 0 0 0
37 91 1 1 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
41 94 1 6 0 0 0
42 95 1 6 0 0 0
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44 97 1 1 0 0 0
45 98 1 1 0 0 0
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47100 1 6 0 0 0
48101 1 6 0 0 0
49102 1 6 0 0 0
50103 1 6 0 0 0
51104 1 6 0 0 0
52105 1 1 0 0 0
53106 1 6 0 0 0
54107 1 6 0 0 0
58108 1 1 0 0 0
59109 1 1 0 0 0
60110 1 1 0 0 0
61111 1 6 0 0 0
M END
3D SDF for NP0297630 (gambieric acid d)
Mrv0541 08291401262D
111120 0 0 1 0 999 V2000
4.5416 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0156 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3688 -3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2274 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0632 -2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0165 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3315 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6655 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7678 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1807 1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7275 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4205 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1643 -1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6194 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3632 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9375 -3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5955 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4745 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6800 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3935 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9062 -2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5299 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8775 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 0.5802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9367 -1.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6614 1.3143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0820 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7387 -3.2276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5004 -1.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2163 -3.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5028 -2.7231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2357 -0.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7492 0.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8766 -1.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3845 -2.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6942 -1.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7022 -0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0434 -1.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9070 -1.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0345 -2.5416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4115 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3006 -1.5825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3728 -0.7596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2788 1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1757 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7992 -2.4048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3997 0.5319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7409 -0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 0.1297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5479 -1.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7140 -1.8075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0895 -0.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4831 -0.7780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0703 0.0079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5753 -4.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 2.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9028 -1.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1499 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2907 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0354 -2.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4273 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2095 -2.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8593 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5126 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9249 -0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5742 0.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2711 -0.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 -2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5742 2.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2001 2.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 1.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -2.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3071 0.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4993 -2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2016 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0390 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1832 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8046 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1082 -0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5224 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.0886 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.8544 -2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2274 -1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6951 -1.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -1.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7302 -1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8863 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4384 0.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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65 53 1 0 0 0 0
66 12 1 1 0 0 0
66 54 1 0 0 0 0
66 61 1 0 0 0 0
41 67 1 1 0 0 0
68 55 2 0 0 0 0
69 55 1 0 0 0 0
70 56 2 0 0 0 0
71 56 1 0 0 0 0
72 57 2 0 0 0 0
61 73 1 1 0 0 0
62 74 1 6 0 0 0
75 32 1 0 0 0 0
75 57 1 0 0 0 0
76 42 1 0 0 0 0
76 58 1 0 0 0 0
77 43 1 0 0 0 0
77 48 1 0 0 0 0
78 47 1 0 0 0 0
78 51 1 0 0 0 0
79 49 1 0 0 0 0
79 54 1 0 0 0 0
80 50 1 0 0 0 0
80 53 1 0 0 0 0
81 52 1 0 0 0 0
81 60 1 0 0 0 0
82 44 1 0 0 0 0
82 64 1 0 0 0 0
83 45 1 0 0 0 0
83 65 1 0 0 0 0
84 46 1 0 0 0 0
84 63 1 0 0 0 0
85 59 1 0 0 0 0
85 66 1 0 0 0 0
86 13 1 0 0 0 0
87 14 1 0 0 0 0
88 20 1 0 0 0 0
35 89 1 1 0 0 0
36 90 1 6 0 0 0
37 91 1 1 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
41 94 1 6 0 0 0
42 95 1 6 0 0 0
43 96 1 6 0 0 0
44 97 1 1 0 0 0
45 98 1 1 0 0 0
46 99 1 6 0 0 0
47100 1 6 0 0 0
48101 1 6 0 0 0
49102 1 6 0 0 0
50103 1 6 0 0 0
51104 1 6 0 0 0
52105 1 1 0 0 0
53106 1 6 0 0 0
54107 1 6 0 0 0
58108 1 1 0 0 0
59109 1 1 0 0 0
60110 1 1 0 0 0
61111 1 6 0 0 0
M END
> <DATABASE_ID>
NP0297630
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(=C(C)C[C@]1([H])O[C@]2(C)C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@]([H])(C[C@]([H])(O)C[C@]%10([H])C[C@@]([H])(C)[C@]([H])(O%10)[C@@]([H])(C)CC(O)=O)[C@@](C)(O)CC[C@@]9([H])O[C@@]8(C)C[C@@]7(C)O[C@@]6([H])C\C([H])=C([H])/[C@@]([H])(C)[C@@]5([H])O[C@@]4(C)[C@]([H])(O)[C@@]3([H])O[C@@]2([H])CC1=C)[C@@]([H])(C)COC(=O)C[C@@]([H])(C)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1
> <INCHI_KEY>
FJLHAPWPXWDEEV-UWTITCBOSA-N
> <FORMULA>
C66H102O19
> <MOLECULAR_WEIGHT>
1199.5047
> <EXACT_MASS>
1198.701531082
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
135.5805805723332
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-5-{[(2R)-5-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
5.681529061666667
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.813539018260441
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206955038823792
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7603703983245307
> <JCHEM_POLAR_SURFACE_AREA>
253.88999999999987
> <JCHEM_REFRACTIVITY>
311.45229999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2R)-5-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0297630 (gambieric acid d)HEADER PROTEIN 29-AUG-14 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-AUG-14 0 HETATM 1 C UNK 0 8.478 -6.535 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.567 2.289 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.390 -4.875 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.563 3.412 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.830 -2.692 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 43.622 -7.019 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 45.225 -4.405 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 37.451 -4.742 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.964 -4.807 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 28.619 0.610 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 31.109 0.050 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.233 1.448 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 24.604 3.031 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.081 3.258 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 25.625 1.878 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.052 -2.368 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 26.440 -3.034 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 34.756 -1.372 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 36.145 -2.038 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.872 -3.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.959 -5.557 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.085 1.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.173 -0.350 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 40.950 -6.392 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.312 -1.714 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 43.819 -2.138 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 38.603 -4.970 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 36.201 -6.131 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 31.558 -4.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.886 -1.645 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.923 -3.601 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.784 -2.237 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 29.638 -0.406 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.436 -5.330 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.608 1.083 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.348 -3.670 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.768 2.453 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.353 -2.919 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 42.446 -6.025 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 43.867 -3.678 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 37.737 -6.244 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 40.139 -5.083 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.707 -0.867 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 25.665 0.338 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 33.370 -2.042 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.918 -4.352 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.029 -3.544 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 21.844 -0.440 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.881 -2.396 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 27.826 -2.364 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 35.531 -4.744 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.835 -1.941 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 30.428 -2.954 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.363 -1.418 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.520 2.743 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 45.128 -1.327 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.696 -0.577 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 42.558 -4.489 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 21.280 0.993 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 16.316 -0.963 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.275 0.242 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 36.489 -3.539 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.399 -3.374 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 28.167 -0.862 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 30.768 -1.452 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.798 0.015 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 38.407 -7.630 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -1.003 2.971 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 1.479 3.949 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 46.485 -2.055 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 45.080 0.212 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 5.654 0.628 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 16.710 1.675 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 37.876 -2.869 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 5.261 -2.010 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 41.133 -3.907 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 23.198 -1.175 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 33.991 -4.747 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 18.404 -2.623 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 28.957 -3.410 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 14.793 -0.736 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 27.205 0.340 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 32.239 -0.996 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 13.441 -4.579 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 19.756 1.220 0.000 0.00 0.00 O+0 HETATM 86 H UNK 0 25.339 4.384 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 22.774 4.767 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 8.307 -2.464 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 2.044 2.516 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 7.913 -5.103 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 22.973 1.495 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 43.865 -5.428 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 45.176 -2.866 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 39.273 -6.357 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 39.542 -3.663 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 23.902 0.446 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 26.335 -1.048 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 34.575 -3.001 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 10.395 -4.125 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 31.899 -2.498 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 22.997 0.581 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 17.839 -1.191 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 26.621 -1.406 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 37.062 -4.915 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 15.358 -2.169 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 29.297 -1.908 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 19.927 -2.851 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 42.430 -2.954 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 20.321 -0.213 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 15.752 0.470 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 16.069 1.201 0.000 0.00 0.00 H+0 CONECT 1 34 CONECT 2 35 CONECT 3 36 CONECT 4 37 CONECT 5 38 CONECT 6 39 CONECT 7 40 CONECT 8 62 CONECT 9 63 CONECT 10 64 CONECT 11 65 CONECT 12 66 CONECT 13 14 15 86 CONECT 14 13 37 87 CONECT 15 13 44 CONECT 16 17 43 CONECT 17 16 50 CONECT 18 19 45 CONECT 19 18 62 CONECT 20 34 36 88 CONECT 21 34 46 CONECT 22 35 55 CONECT 23 35 57 CONECT 24 39 42 CONECT 25 38 52 CONECT 26 40 56 CONECT 27 41 42 CONECT 28 41 51 CONECT 29 47 53 CONECT 30 48 54 CONECT 31 49 63 CONECT 32 36 75 CONECT 33 64 65 CONECT 34 1 20 21 CONECT 35 2 22 23 89 CONECT 36 3 20 32 90 CONECT 37 4 14 59 91 CONECT 38 5 25 46 CONECT 39 6 24 58 92 CONECT 40 7 26 58 93 CONECT 41 27 28 67 94 CONECT 42 24 27 76 95 CONECT 43 16 44 77 96 CONECT 44 15 43 82 97 CONECT 45 18 47 83 98 CONECT 46 21 38 84 99 CONECT 47 29 45 78 100 CONECT 48 30 59 77 101 CONECT 49 31 60 79 102 CONECT 50 17 64 80 103 CONECT 51 28 62 78 104 CONECT 52 25 63 81 105 CONECT 53 29 65 80 106 CONECT 54 30 66 79 107 CONECT 55 22 68 69 CONECT 56 26 70 71 CONECT 57 23 72 75 CONECT 58 39 40 76 108 CONECT 59 37 48 85 109 CONECT 60 49 61 81 110 CONECT 61 60 66 73 111 CONECT 62 8 19 51 74 CONECT 63 9 31 52 84 CONECT 64 10 33 50 82 CONECT 65 11 33 53 83 CONECT 66 12 54 61 85 CONECT 67 41 CONECT 68 55 CONECT 69 55 CONECT 70 56 CONECT 71 56 CONECT 72 57 CONECT 73 61 CONECT 74 62 CONECT 75 32 57 CONECT 76 42 58 CONECT 77 43 48 CONECT 78 47 51 CONECT 79 49 54 CONECT 80 50 53 CONECT 81 52 60 CONECT 82 44 64 CONECT 83 45 65 CONECT 84 46 63 CONECT 85 59 66 CONECT 86 13 CONECT 87 14 CONECT 88 20 CONECT 89 35 CONECT 90 36 CONECT 91 37 CONECT 92 39 CONECT 93 40 CONECT 94 41 CONECT 95 42 CONECT 96 43 CONECT 97 44 CONECT 98 45 CONECT 99 46 CONECT 100 47 CONECT 101 48 CONECT 102 49 CONECT 103 50 CONECT 104 51 CONECT 105 52 CONECT 106 53 CONECT 107 54 CONECT 108 58 CONECT 109 59 CONECT 110 60 CONECT 111 61 MASTER 0 0 0 0 0 0 0 0 111 0 240 0 END SMILES for NP0297630 (gambieric acid d)[H]C(=C(C)C[C@]1([H])O[C@]2(C)C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@]([H])(C[C@]([H])(O)C[C@]%10([H])C[C@@]([H])(C)[C@]([H])(O%10)[C@@]([H])(C)CC(O)=O)[C@@](C)(O)CC[C@@]9([H])O[C@@]8(C)C[C@@]7(C)O[C@@]6([H])C\C([H])=C([H])/[C@@]([H])(C)[C@@]5([H])O[C@@]4(C)[C@]([H])(O)[C@@]3([H])O[C@@]2([H])CC1=C)[C@@]([H])(C)COC(=O)C[C@@]([H])(C)CC(O)=O INCHI for NP0297630 (gambieric acid d)InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1 3D Structure for NP0297630 (gambieric acid d) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H102O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.5047 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.70153 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-5-{[(2R)-5-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-5-{[(2R)-5-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(=C(C)C[C@]1([H])O[C@]2(C)C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@]([H])(C[C@]([H])(O)C[C@]%10([H])C[C@@]([H])(C)[C@]([H])(O%10)[C@@]([H])(C)CC(O)=O)[C@@](C)(O)CC[C@@]9([H])O[C@@]8(C)C[C@@]7(C)O[C@@]6([H])C\C([H])=C([H])/[C@@]([H])(C)[C@@]5([H])O[C@@]4(C)[C@]([H])(O)[C@@]3([H])O[C@@]2([H])CC1=C)[C@@]([H])(C)COC(=O)C[C@@]([H])(C)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FJLHAPWPXWDEEV-UWTITCBOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tricarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tricarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C16888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46173845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 80780 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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