Showing NP-Card for D8646-2-6 (NP0010733)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:35:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010733 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | D8646-2-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | D8646-2-6 is found in Epicoccum. D8646-2-6 was first documented in 2012 (PMID: 22487178). Based on a literature review very few articles have been published on (2Z,3E,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010733 (D8646-2-6)
Mrv1652307012121343D
88 89 0 0 0 0 999 V2000
11.5612 -0.2050 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 -0.9340 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5679 -1.2014 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5074 -2.1138 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2930 -1.2477 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7158 0.1795 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5004 0.5053 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 0.4962 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 1.6373 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 1.3761 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 1.9130 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 3.4491 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.4100 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.1774 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 0.3631 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -0.4153 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -0.7286 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.1001 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.4741 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -2.5203 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -2.1689 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.7590 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.8513 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.4827 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 0.4174 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 1.7787 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 -0.1298 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4842 0.9347 -2.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5496 1.5454 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1119 1.0664 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2464 0.1692 0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1183 -0.0913 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4680 0.3800 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3096 -0.9923 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8589 0.2980 -2.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3229 -1.0051 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8566 0.6411 -3.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2682 1.9897 -3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5590 -1.4720 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5536 -1.9477 -3.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -2.3038 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.8369 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 3.9999 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 2.6687 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6454 -0.1569 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -0.8775 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2811 0.7998 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -0.3981 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5392 -1.9685 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -0.1649 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2592 -1.7063 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.8934 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6431 -3.1315 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -1.9024 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 -1.5585 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6835 0.7932 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 -0.4782 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 1.2537 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 0.5156 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -0.4311 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 0.2300 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 3.6966 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.6030 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 3.9293 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.5062 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 1.8370 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 0.6520 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -0.8288 5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -1.9246 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 0.1748 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -0.5794 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.4018 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.0251 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -3.8152 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -0.0841 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 2.1125 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 1.8185 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3600 1.9644 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 -0.7720 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4887 0.7869 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 -0.5013 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2418 0.8979 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1839 -1.2113 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7769 1.0100 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8225 -1.4036 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0034 -0.0018 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4893 2.4341 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4712 2.2662 -2.4308 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 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 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
27 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
9 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
41 23 1 0 0 0 0
37 28 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
2 48 1 0 0 0 0
2 49 1 0 0 0 0
3 50 1 1 0 0 0
4 51 1 0 0 0 0
4 52 1 0 0 0 0
4 53 1 0 0 0 0
5 54 1 0 0 0 0
5 55 1 0 0 0 0
6 56 1 6 0 0 0
7 57 1 0 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 60 1 0 0 0 0
10 61 1 0 0 0 0
12 62 1 0 0 0 0
12 63 1 0 0 0 0
12 64 1 0 0 0 0
13 65 1 0 0 0 0
14 66 1 0 0 0 0
15 67 1 0 0 0 0
16 68 1 0 0 0 0
17 69 1 0 0 0 0
18 70 1 0 0 0 0
19 71 1 0 0 0 0
20 72 1 0 0 0 0
21 73 1 0 0 0 0
22 74 1 0 0 0 0
24 75 1 0 0 0 0
26 76 1 0 0 0 0
28 77 1 6 0 0 0
30 78 1 1 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 1 0 0 0
34 83 1 0 0 0 0
35 84 1 1 0 0 0
36 85 1 0 0 0 0
37 86 1 6 0 0 0
38 87 1 0 0 0 0
44 88 1 0 0 0 0
M END
3D MOL for NP0010733 (D8646-2-6)
RDKit 3D
88 89 0 0 0 0 0 0 0 0999 V2000
11.5612 -0.2050 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 -0.9340 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5679 -1.2014 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5074 -2.1138 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2930 -1.2477 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7158 0.1795 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5004 0.5053 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 0.4962 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 1.6373 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 1.3761 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 1.9130 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 3.4491 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.4100 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.1774 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 0.3631 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -0.4153 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -0.7286 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.1001 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.4741 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -2.5203 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -2.1689 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.7590 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.8513 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.4827 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 0.4174 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 1.7787 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 -0.1298 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4842 0.9347 -2.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5496 1.5454 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1119 1.0664 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2464 0.1692 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1183 -0.0913 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4680 0.3800 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3096 -0.9923 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8589 0.2980 -2.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3229 -1.0051 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8566 0.6411 -3.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2682 1.9897 -3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5590 -1.4720 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5536 -1.9477 -3.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -2.3038 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.8369 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 3.9999 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 2.6687 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6454 -0.1569 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -0.8775 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2811 0.7998 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -0.3981 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5392 -1.9685 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -0.1649 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2592 -1.7063 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.8934 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6431 -3.1315 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -1.9024 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 -1.5585 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6835 0.7932 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 -0.4782 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 1.2537 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 0.5156 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -0.4311 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 0.2300 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 3.6966 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.6030 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 3.9293 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.5062 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 1.8370 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 0.6520 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -0.8288 5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -1.9246 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 0.1748 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -0.5794 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.4018 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.0251 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -3.8152 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -0.0841 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 2.1125 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 1.8185 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3600 1.9644 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 -0.7720 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4887 0.7869 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 -0.5013 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2418 0.8979 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1839 -1.2113 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7769 1.0100 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8225 -1.4036 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0034 -0.0018 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4893 2.4341 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4712 2.2662 -2.4308 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
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
27 39 1 0
39 40 2 0
39 41 1 0
9 42 1 0
42 43 2 0
42 44 1 0
41 23 1 0
37 28 1 0
1 45 1 0
1 46 1 0
1 47 1 0
2 48 1 0
2 49 1 0
3 50 1 1
4 51 1 0
4 52 1 0
4 53 1 0
5 54 1 0
5 55 1 0
6 56 1 6
7 57 1 0
7 58 1 0
7 59 1 0
8 60 1 0
10 61 1 0
12 62 1 0
12 63 1 0
12 64 1 0
13 65 1 0
14 66 1 0
15 67 1 0
16 68 1 0
17 69 1 0
18 70 1 0
19 71 1 0
20 72 1 0
21 73 1 0
22 74 1 0
24 75 1 0
26 76 1 0
28 77 1 6
30 78 1 1
31 79 1 0
31 80 1 0
32 81 1 0
33 82 1 1
34 83 1 0
35 84 1 1
36 85 1 0
37 86 1 6
38 87 1 0
44 88 1 0
M END
3D SDF for NP0010733 (D8646-2-6)
Mrv1652307012121343D
88 89 0 0 0 0 999 V2000
11.5612 -0.2050 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 -0.9340 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5679 -1.2014 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5074 -2.1138 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2930 -1.2477 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7158 0.1795 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5004 0.5053 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 0.4962 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 1.6373 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 1.3761 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 1.9130 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 3.4491 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.4100 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.1774 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 0.3631 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -0.4153 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -0.7286 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.1001 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.4741 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -2.5203 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -2.1689 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.7590 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.8513 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.4827 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 0.4174 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 1.7787 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 -0.1298 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4842 0.9347 -2.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5496 1.5454 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1119 1.0664 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2464 0.1692 0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1183 -0.0913 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4680 0.3800 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3096 -0.9923 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8589 0.2980 -2.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3229 -1.0051 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8566 0.6411 -3.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2682 1.9897 -3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5590 -1.4720 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5536 -1.9477 -3.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -2.3038 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.8369 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 3.9999 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 2.6687 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6454 -0.1569 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -0.8775 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2811 0.7998 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -0.3981 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5392 -1.9685 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -0.1649 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2592 -1.7063 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.8934 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6431 -3.1315 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -1.9024 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 -1.5585 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6835 0.7932 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 -0.4782 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 1.2537 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 0.5156 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -0.4311 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 0.2300 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 3.6966 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.6030 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 3.9293 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.5062 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 1.8370 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 0.6520 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -0.8288 5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -1.9246 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 0.1748 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -0.5794 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.4018 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.0251 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -3.8152 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -0.0841 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 2.1125 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 1.8185 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3600 1.9644 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 -0.7720 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4887 0.7869 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 -0.5013 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2418 0.8979 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1839 -1.2113 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7769 1.0100 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8225 -1.4036 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0034 -0.0018 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4893 2.4341 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4712 2.2662 -2.4308 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 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 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
27 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
9 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
41 23 1 0 0 0 0
37 28 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
2 48 1 0 0 0 0
2 49 1 0 0 0 0
3 50 1 1 0 0 0
4 51 1 0 0 0 0
4 52 1 0 0 0 0
4 53 1 0 0 0 0
5 54 1 0 0 0 0
5 55 1 0 0 0 0
6 56 1 6 0 0 0
7 57 1 0 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 60 1 0 0 0 0
10 61 1 0 0 0 0
12 62 1 0 0 0 0
12 63 1 0 0 0 0
12 64 1 0 0 0 0
13 65 1 0 0 0 0
14 66 1 0 0 0 0
15 67 1 0 0 0 0
16 68 1 0 0 0 0
17 69 1 0 0 0 0
18 70 1 0 0 0 0
19 71 1 0 0 0 0
20 72 1 0 0 0 0
21 73 1 0 0 0 0
22 74 1 0 0 0 0
24 75 1 0 0 0 0
26 76 1 0 0 0 0
28 77 1 6 0 0 0
30 78 1 1 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 1 0 0 0
34 83 1 0 0 0 0
35 84 1 1 0 0 0
36 85 1 0 0 0 0
37 86 1 6 0 0 0
38 87 1 0 0 0 0
44 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010733
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)\C(\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C(O[H])=C(C(=O)O1)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])/C([H])([H])[H])=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21-,23+,27+,29-,30-,31+,32-/m0/s1
> <INCHI_KEY>
YQULWNMZEPTDEC-KZQZVYFXSA-N
> <FORMULA>
C34H44O10
> <MOLECULAR_WEIGHT>
612.716
> <EXACT_MASS>
612.293447617
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
69.23912036634556
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,3E,5E,7E,11E,13E)-2-(2,4-dimethylhexylidene)-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
> <ALOGPS_LOGP>
4.42
> <JCHEM_LOGP>
3.6289887430000003
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.964587121777459
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.08203609202912
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979194103550288
> <JCHEM_POLAR_SURFACE_AREA>
173.98
> <JCHEM_REFRACTIVITY>
176.02270000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3E,5E,7E,11E,13E)-2-(2,4-dimethylhexylidene)-14-{4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010733 (D8646-2-6)
RDKit 3D
88 89 0 0 0 0 0 0 0 0999 V2000
11.5612 -0.2050 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 -0.9340 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5679 -1.2014 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5074 -2.1138 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2930 -1.2477 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7158 0.1795 -1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5004 0.5053 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 0.4962 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 1.6373 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 1.3761 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 1.9130 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 3.4491 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.4100 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.1774 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 0.3631 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -0.4153 4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -0.7286 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.1001 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.4741 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -2.5203 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -2.1689 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.7590 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.8513 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.4827 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 0.4174 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 1.7787 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 -0.1298 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4842 0.9347 -2.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5496 1.5454 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1119 1.0664 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2464 0.1692 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1183 -0.0913 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4680 0.3800 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3096 -0.9923 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8589 0.2980 -2.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3229 -1.0051 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8566 0.6411 -3.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2682 1.9897 -3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5590 -1.4720 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5536 -1.9477 -3.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -2.3038 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 2.8369 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 3.9999 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1558 2.6687 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6454 -0.1569 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -0.8775 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2811 0.7998 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -0.3981 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5392 -1.9685 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -0.1649 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2592 -1.7063 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -1.8934 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6431 -3.1315 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -1.9024 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 -1.5585 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6835 0.7932 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 -0.4782 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 1.2537 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 0.5156 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -0.4311 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 0.2300 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 3.6966 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.6030 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 3.9293 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.5062 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 1.8370 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 0.6520 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 -0.8288 5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -1.9246 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 0.1748 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -0.5794 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.4018 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.0251 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7316 -3.8152 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -0.0841 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 2.1125 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 1.8185 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3600 1.9644 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 -0.7720 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4887 0.7869 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 -0.5013 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2418 0.8979 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1839 -1.2113 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7769 1.0100 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8225 -1.4036 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0034 -0.0018 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4893 2.4341 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4712 2.2662 -2.4308 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
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
27 39 1 0
39 40 2 0
39 41 1 0
9 42 1 0
42 43 2 0
42 44 1 0
41 23 1 0
37 28 1 0
1 45 1 0
1 46 1 0
1 47 1 0
2 48 1 0
2 49 1 0
3 50 1 1
4 51 1 0
4 52 1 0
4 53 1 0
5 54 1 0
5 55 1 0
6 56 1 6
7 57 1 0
7 58 1 0
7 59 1 0
8 60 1 0
10 61 1 0
12 62 1 0
12 63 1 0
12 64 1 0
13 65 1 0
14 66 1 0
15 67 1 0
16 68 1 0
17 69 1 0
18 70 1 0
19 71 1 0
20 72 1 0
21 73 1 0
22 74 1 0
24 75 1 0
26 76 1 0
28 77 1 6
30 78 1 1
31 79 1 0
31 80 1 0
32 81 1 0
33 82 1 1
34 83 1 0
35 84 1 1
36 85 1 0
37 86 1 6
38 87 1 0
44 88 1 0
M END
PDB for NP0010733 (D8646-2-6)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 11.561 -0.205 -1.214 0.00 0.00 C+0 HETATM 2 C UNK 0 10.928 -0.934 -0.138 0.00 0.00 C+0 HETATM 3 C UNK 0 9.568 -1.201 0.143 0.00 0.00 C+0 HETATM 4 C UNK 0 9.507 -2.114 1.472 0.00 0.00 C+0 HETATM 5 C UNK 0 8.293 -1.248 -0.498 0.00 0.00 C+0 HETATM 6 C UNK 0 7.716 0.180 -1.108 0.00 0.00 C+0 HETATM 7 C UNK 0 8.500 0.505 -2.216 0.00 0.00 C+0 HETATM 8 C UNK 0 6.790 0.496 -0.125 0.00 0.00 C+0 HETATM 9 C UNK 0 6.228 1.637 0.346 0.00 0.00 C+0 HETATM 10 C UNK 0 5.351 1.376 1.431 0.00 0.00 C+0 HETATM 11 C UNK 0 4.643 1.913 2.395 0.00 0.00 C+0 HETATM 12 C UNK 0 4.847 3.449 2.363 0.00 0.00 C+0 HETATM 13 C UNK 0 3.610 1.410 3.036 0.00 0.00 C+0 HETATM 14 C UNK 0 2.702 1.177 3.906 0.00 0.00 C+0 HETATM 15 C UNK 0 1.617 0.363 3.946 0.00 0.00 C+0 HETATM 16 C UNK 0 0.643 -0.415 4.155 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.368 -0.729 3.170 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.219 -1.100 2.477 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.206 -1.474 1.617 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.977 -2.520 1.249 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.958 -2.169 0.257 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.793 -2.759 -0.541 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.684 -1.851 -1.361 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.450 -0.483 -1.303 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.316 0.417 -1.911 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.160 1.779 -1.866 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.431 -0.130 -2.590 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.484 0.935 -2.771 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.550 1.545 -1.538 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.112 1.066 -0.486 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.246 0.169 0.394 0.00 0.00 C+0 HETATM 32 O UNK 0 -9.118 -0.091 1.562 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.468 0.380 -0.782 0.00 0.00 C+0 HETATM 34 O UNK 0 -10.310 -0.992 -0.366 0.00 0.00 O+0 HETATM 35 C UNK 0 -10.859 0.298 -2.196 0.00 0.00 C+0 HETATM 36 O UNK 0 -11.323 -1.005 -2.499 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.857 0.641 -3.265 0.00 0.00 C+0 HETATM 38 O UNK 0 -10.268 1.990 -3.713 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.559 -1.472 -2.627 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.554 -1.948 -3.255 0.00 0.00 O+0 HETATM 41 O UNK 0 -6.678 -2.304 -2.005 0.00 0.00 O+0 HETATM 42 C UNK 0 6.452 2.837 -0.439 0.00 0.00 C+0 HETATM 43 O UNK 0 6.084 4.000 -0.150 0.00 0.00 O+0 HETATM 44 O UNK 0 7.156 2.669 -1.703 0.00 0.00 O+0 HETATM 45 H UNK 0 12.645 -0.157 -0.937 0.00 0.00 H+0 HETATM 46 H UNK 0 11.660 -0.878 -2.197 0.00 0.00 H+0 HETATM 47 H UNK 0 11.281 0.800 -1.403 0.00 0.00 H+0 HETATM 48 H UNK 0 11.407 -0.398 0.840 0.00 0.00 H+0 HETATM 49 H UNK 0 11.539 -1.968 -0.056 0.00 0.00 H+0 HETATM 50 H UNK 0 9.348 -0.165 0.841 0.00 0.00 H+0 HETATM 51 H UNK 0 10.259 -1.706 2.113 0.00 0.00 H+0 HETATM 52 H UNK 0 8.489 -1.893 1.923 0.00 0.00 H+0 HETATM 53 H UNK 0 9.643 -3.131 1.141 0.00 0.00 H+0 HETATM 54 H UNK 0 8.129 -1.902 -1.323 0.00 0.00 H+0 HETATM 55 H UNK 0 7.509 -1.559 0.256 0.00 0.00 H+0 HETATM 56 H UNK 0 8.684 0.793 -0.321 0.00 0.00 H+0 HETATM 57 H UNK 0 9.123 -0.478 -2.517 0.00 0.00 H+0 HETATM 58 H UNK 0 9.258 1.254 -2.259 0.00 0.00 H+0 HETATM 59 H UNK 0 7.803 0.516 -3.186 0.00 0.00 H+0 HETATM 60 H UNK 0 6.371 -0.431 0.396 0.00 0.00 H+0 HETATM 61 H UNK 0 5.078 0.230 1.598 0.00 0.00 H+0 HETATM 62 H UNK 0 4.596 3.697 1.329 0.00 0.00 H+0 HETATM 63 H UNK 0 5.882 3.603 2.647 0.00 0.00 H+0 HETATM 64 H UNK 0 4.092 3.929 3.026 0.00 0.00 H+0 HETATM 65 H UNK 0 3.162 0.506 2.189 0.00 0.00 H+0 HETATM 66 H UNK 0 2.987 1.837 4.787 0.00 0.00 H+0 HETATM 67 H UNK 0 1.152 0.652 2.701 0.00 0.00 H+0 HETATM 68 H UNK 0 0.753 -0.829 5.151 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.674 -1.925 3.930 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.980 0.175 1.798 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.466 -0.579 0.896 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.738 -3.402 1.728 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.200 -1.025 0.222 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.732 -3.815 -0.587 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.570 -0.084 -0.856 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.317 2.112 -1.421 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.053 1.819 -3.473 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.360 1.964 0.306 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.018 -0.772 -0.060 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.489 0.787 0.749 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.457 -0.501 2.162 0.00 0.00 H+0 HETATM 82 H UNK 0 -11.242 0.898 -0.082 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.184 -1.211 0.146 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.777 1.010 -2.364 0.00 0.00 H+0 HETATM 85 H UNK 0 -11.822 -1.404 -1.696 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.003 -0.002 -4.104 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.489 2.434 -2.857 0.00 0.00 H+0 HETATM 88 H UNK 0 6.471 2.266 -2.431 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 5 50 CONECT 4 3 51 52 53 CONECT 5 3 6 54 55 CONECT 6 5 7 8 56 CONECT 7 6 57 58 59 CONECT 8 6 9 60 CONECT 9 8 10 42 CONECT 10 9 11 61 CONECT 11 10 12 13 CONECT 12 11 62 63 64 CONECT 13 11 14 65 CONECT 14 13 15 66 CONECT 15 14 16 67 CONECT 16 15 17 68 CONECT 17 16 18 69 CONECT 18 17 19 70 CONECT 19 18 20 71 CONECT 20 19 21 72 CONECT 21 20 22 73 CONECT 22 21 23 74 CONECT 23 22 24 41 CONECT 24 23 25 75 CONECT 25 24 26 27 CONECT 26 25 76 CONECT 27 25 28 39 CONECT 28 27 29 37 77 CONECT 29 28 30 CONECT 30 29 31 33 78 CONECT 31 30 32 79 80 CONECT 32 31 81 CONECT 33 30 34 35 82 CONECT 34 33 83 CONECT 35 33 36 37 84 CONECT 36 35 85 CONECT 37 35 38 28 86 CONECT 38 37 87 CONECT 39 27 40 41 CONECT 40 39 CONECT 41 39 23 CONECT 42 9 43 44 CONECT 43 42 CONECT 44 42 88 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 4 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 7 CONECT 58 7 CONECT 59 7 CONECT 60 8 CONECT 61 10 CONECT 62 12 CONECT 63 12 CONECT 64 12 CONECT 65 13 CONECT 66 14 CONECT 67 15 CONECT 68 16 CONECT 69 17 CONECT 70 18 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 22 CONECT 75 24 CONECT 76 26 CONECT 77 28 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 33 CONECT 83 34 CONECT 84 35 CONECT 85 36 CONECT 86 37 CONECT 87 38 CONECT 88 44 MASTER 0 0 0 0 0 0 0 0 88 0 178 0 END SMILES for NP0010733 (D8646-2-6)[H]OC(=O)\C(\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C(O[H])=C(C(=O)O1)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])/C([H])([H])[H])=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0010733 (D8646-2-6)InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21-,23+,27+,29-,30-,31+,32-/m0/s1 3D Structure for NP0010733 (D8646-2-6) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H44O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 612.7160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 612.29345 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z,3E,5E,7E,11E,13E)-2-(2,4-dimethylhexylidene)-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z,3E,5E,7E,11E,13E)-2-(2,4-dimethylhexylidene)-14-{4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC(C)\C=C(\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C1=CC(O)=C([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)O1)/C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YQULWNMZEPTDEC-KZQZVYFXSA-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 | NPA024612 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28531963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56832636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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