Showing NP-Card for Diguajadial (NP0085600)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:06:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:06:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Diguajadial | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Diguajadial is found in Psidium guajava . Based on a literature review very few articles have been published on (1S,4S,7R,11R,12S)-16-{[(1S,4S,7R,11R,12S)-15,17-diformyl-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0⁴,⁷.0¹³,¹⁸]Nonadeca-13,15,17-trien-16-yl]oxy}-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0⁴,⁷.0¹³,¹⁸]Nonadeca-13,15,17-triene-15,17-dicarbaldehyde. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085600 (Diguajadial)
Mrv1652304292208062D
77 86 0 0 1 0 999 V2000
6.6345 -8.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 -9.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2070 -10.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9629 -9.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0546 -9.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1154 -10.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7796 -11.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6006 -11.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9411 -10.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4606 -9.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8012 -9.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7622 -10.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1027 -9.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2427 -11.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0637 -11.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5442 -11.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2881 -11.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0872 -11.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5677 -12.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3623 -12.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1339 -12.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -12.5820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4258 -13.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1067 -13.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9278 -13.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6540 -14.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5048 -13.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7533 -12.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0944 -13.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5174 -14.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0940 -15.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9561 -15.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7378 -13.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3826 -12.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5832 -10.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4042 -10.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9237 -9.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2643 -8.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0853 -8.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5658 -9.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2253 -10.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9021 -11.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 -12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7406 -12.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9195 -12.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3595 -11.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 -12.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 -12.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -10.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -10.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 -9.5259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2144 -8.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -7.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -7.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 -7.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 -8.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -9.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -9.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9100 -9.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -8.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 -9.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 -8.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -10.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 -10.6764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6779 -11.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -11.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -10.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0276 -11.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 -10.0065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8160 -10.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -10.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 -11.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 -11.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -11.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -11.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 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
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
16 21 1 6 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
19 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
22 33 1 1 0 0 0
22 34 1 0 0 0 0
15 35 1 1 0 0 0
15 36 1 6 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
14 42 1 0 0 0 0
34 42 1 0 0 0 0
42 43 2 0 0 0 0
8 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
6 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
46 49 1 0 0 0 0
49 50 2 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
52 57 1 0 0 0 0
51 58 1 6 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
59 64 1 1 0 0 0
59 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
62 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
65 76 1 6 0 0 0
65 77 1 0 0 0 0
49 77 1 0 0 0 0
M END
3D MOL for NP0085600 (Diguajadial)
RDKit 3D
135144 0 0 0 0 0 0 0 0999 V2000
9.9576 1.1431 2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5602 0.7169 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5239 -0.3915 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2333 0.0048 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -0.0880 0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2150 -1.3821 0.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4780 -2.3377 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 -2.0097 3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5626 -2.9261 4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 -4.1992 3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 -4.5410 2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9146 -3.6040 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -1.0508 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -1.8006 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -2.8871 1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -1.4307 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -2.1761 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -3.1738 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.3237 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.0836 -0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.2797 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -0.9641 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 -1.3955 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -1.1727 -2.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 -1.2633 -2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 -1.9511 -3.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -0.8763 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -0.2006 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 0.0827 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 0.8220 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 0.2614 2.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 0.1674 0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8112 -0.6921 1.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3192 -1.8849 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8016 0.0306 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2699 1.3237 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5614 1.3659 0.7794 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4286 0.1490 0.9199 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6089 1.0873 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6834 2.1544 1.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7511 2.1526 2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9551 3.4791 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1848 -0.8134 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4032 -0.5068 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6800 -2.1564 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2398 -2.3939 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4016 -1.1310 -0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4654 -1.2096 -1.3507 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0252 -0.5245 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2949 0.8369 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 1.4616 -3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1042 0.7483 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8408 -0.6032 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 -1.2274 -3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 0.3803 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 1.5566 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8045 1.4994 -2.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 0.0195 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 0.8209 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9157 0.4232 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1059 -0.5576 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 1.6976 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9547 1.5780 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0378 2.2559 -0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0153 1.2026 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0309 2.3042 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2092 2.8054 -1.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6330 2.0889 -2.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2353 4.3083 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7065 1.9440 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5801 0.7401 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5273 -0.9220 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0124 -1.1495 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 -0.5128 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 1.0647 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 0.6341 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 -1.9188 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -1.0377 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4231 -2.6636 5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -4.9155 4.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -5.5423 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -3.9647 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -3.5038 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6950 -1.8486 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 -1.9452 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 -2.2838 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 1.9136 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 -1.5052 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 -2.3458 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -2.6180 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5424 -0.6911 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1939 0.2635 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 2.1249 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 1.6892 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5090 1.6398 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4849 -0.2862 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8862 1.3314 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4549 0.8791 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9184 1.1754 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6416 2.7899 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 2.6376 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7653 3.9732 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3041 3.3478 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0276 4.0974 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2305 -1.2034 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7662 0.4727 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3074 -2.8930 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8779 -2.3883 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1727 -2.8915 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7866 -3.1175 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 -0.3403 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -2.3220 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 1.3713 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0377 2.5110 -3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5247 1.2594 -5.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0619 -1.1428 -5.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 -2.2911 -3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 2.5236 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8302 -1.3483 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 0.0668 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 -1.0907 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 2.5246 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 2.0930 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 0.5684 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8761 2.1314 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 2.9622 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2142 0.4336 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9019 3.0292 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0625 2.0002 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 2.7198 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7060 1.7769 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0629 1.1416 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3078 4.6247 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5726 4.8048 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9439 4.5371 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
40 37 1 0
37 36 1 0
36 35 1 0
35 33 1 0
33 34 1 1
33 32 1 0
32 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
29 21 1 0
21 20 1 0
20 19 1 0
19 55 2 0
55 56 1 0
56 57 2 0
55 58 1 0
58 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 2 0
13 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 2 3
2 65 1 0
65 66 1 0
66 67 1 0
67 68 1 6
67 69 1 0
67 64 1 0
64 63 1 0
63 62 1 0
62 60 1 0
60 61 1 6
60 59 1 0
21 22 2 0
22 23 1 0
23 24 2 0
22 25 1 0
25 26 1 0
25 27 2 0
27 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
48 47 1 0
47 46 1 0
46 45 1 0
45 43 1 0
43 44 2 3
37 38 1 0
47 33 1 0
43 38 1 0
27 28 1 0
54 49 1 0
16 19 1 0
12 7 1 0
60 5 1 0
59 58 1 0
64 65 1 0
38 96 1 1
39 97 1 0
39 98 1 0
41 99 1 0
41100 1 0
41101 1 0
42102 1 0
42103 1 0
42104 1 0
37 95 1 6
36 93 1 0
36 94 1 0
35 91 1 0
35 92 1 0
34 88 1 0
34 89 1 0
34 90 1 0
30 87 1 0
56118 1 0
15 83 1 0
17 84 1 0
6 77 1 6
8 78 1 0
9 79 1 0
10 80 1 0
11 81 1 0
12 82 1 0
5 76 1 1
4 74 1 0
4 75 1 0
3 72 1 0
3 73 1 0
1 70 1 0
1 71 1 0
65127 1 6
66128 1 0
66129 1 0
68130 1 0
68131 1 0
68132 1 0
69133 1 0
69134 1 0
69135 1 0
64126 1 1
63124 1 0
63125 1 0
62122 1 0
62123 1 0
61119 1 0
61120 1 0
61121 1 0
23 85 1 0
26 86 1 0
48112 1 6
50113 1 0
51114 1 0
52115 1 0
53116 1 0
54117 1 0
47111 1 6
46109 1 0
46110 1 0
45107 1 0
45108 1 0
44105 1 0
44106 1 0
M END
3D SDF for NP0085600 (Diguajadial)
Mrv1652304292208062D
77 86 0 0 1 0 999 V2000
6.6345 -8.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 -9.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2070 -10.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9629 -9.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0546 -9.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1154 -10.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7796 -11.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6006 -11.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9411 -10.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4606 -9.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8012 -9.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7622 -10.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1027 -9.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2427 -11.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0637 -11.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5442 -11.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2881 -11.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0872 -11.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5677 -12.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3623 -12.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1339 -12.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -12.5820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4258 -13.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1067 -13.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9278 -13.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6540 -14.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5048 -13.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7533 -12.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0944 -13.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5174 -14.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0940 -15.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9561 -15.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7378 -13.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3826 -12.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5832 -10.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4042 -10.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9237 -9.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2643 -8.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0853 -8.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5658 -9.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2253 -10.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9021 -11.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 -12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7406 -12.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9195 -12.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3595 -11.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 -12.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 -12.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -10.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -10.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 -9.5259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2144 -8.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -7.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -7.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 -7.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 -8.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -9.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -9.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9100 -9.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -8.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 -9.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 -8.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -10.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 -10.6764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6779 -11.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -11.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -10.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0276 -11.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 -10.0065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8160 -10.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -10.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 -11.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 -11.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -11.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -11.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 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
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
16 21 1 6 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
19 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
22 33 1 1 0 0 0
22 34 1 0 0 0 0
15 35 1 1 0 0 0
15 36 1 6 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
14 42 1 0 0 0 0
34 42 1 0 0 0 0
42 43 2 0 0 0 0
8 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
6 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
46 49 1 0 0 0 0
49 50 2 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
52 57 1 0 0 0 0
51 58 1 6 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
59 64 1 1 0 0 0
59 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
62 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
65 76 1 6 0 0 0
65 77 1 0 0 0 0
49 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085600
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)[C@@]1([H])CC[C@]1(C)OC3=C(C=O)C(OC4=C(C=O)C5=C(C(O)=C4C=O)[C@]([H])(C4=CC=CC=C4)[C@@]4([H])CCC(=C)[C@]6([H])CC(C)(C)[C@@]6([H])CC[C@]4(C)O5)=C(C=O)C(O)=C3[C@]([H])(C3=CC=CC=C3)[C@@]1([H])CCC2=C
> <INCHI_IDENTIFIER>
InChI=1S/C60H66O9/c1-33-19-21-45-47(35-15-11-9-12-16-35)49-51(65)39(29-61)53(41(31-63)55(49)68-59(45,7)25-23-43-37(33)27-57(43,3)4)67-54-40(30-62)52(66)50-48(36-17-13-10-14-18-36)46-22-20-34(2)38-28-58(5,6)44(38)24-26-60(46,8)69-56(50)42(54)32-64/h9-18,29-32,37-38,43-48,65-66H,1-2,19-28H2,3-8H3/t37-,38-,43-,44-,45+,46+,47+,48+,59-,60-/m0/s1
> <INCHI_KEY>
HKGIKYAOUBHISA-ZLLCBWRQSA-N
> <FORMULA>
C60H66O9
> <MOLECULAR_WEIGHT>
931.179
> <EXACT_MASS>
930.470683705
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
110.04322977739902
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,7R,11R,12S)-16-{[(1S,4S,7R,11R,12S)-15,17-diformyl-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13(18),14,16-trien-16-yl]oxy}-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
> <ALOGPS_LOGP>
8.26
> <JCHEM_LOGP>
13.583524610333336
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.855755695308563
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2533930295766655
> <JCHEM_PKA_STRONGEST_BASIC>
-3.764773845337603
> <JCHEM_POLAR_SURFACE_AREA>
136.42999999999998
> <JCHEM_REFRACTIVITY>
271.2297999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.38e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7R,11R,12S)-16-{[(1S,4S,7R,11R,12S)-15,17-diformyl-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13(18),14,16-trien-16-yl]oxy}-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085600 (Diguajadial)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 12.384 -16.548 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 12.213 -18.078 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.453 -18.991 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.864 -18.374 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 15.035 -16.844 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 13.282 -20.522 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 14.522 -21.435 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 16.054 -21.284 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 16.690 -19.882 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.793 -18.630 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 16.429 -17.227 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 18.223 -19.731 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 18.858 -18.328 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 19.120 -20.983 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.652 -20.832 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 21.549 -22.084 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.938 -21.418 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 24.430 -21.800 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 25.326 -23.052 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 26.810 -22.637 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 22.650 -23.161 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 20.914 -23.486 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.328 -24.970 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.599 -25.839 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.132 -25.688 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 23.621 -27.141 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 25.209 -24.588 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 23.806 -23.952 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 26.310 -25.665 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 25.233 -26.765 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 24.442 -28.087 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 26.051 -28.070 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.044 -24.757 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 19.381 -23.637 0.000 0.00 0.00 O+0 HETATM 35 H UNK 0 19.755 -19.580 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 21.288 -19.429 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.391 -18.177 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.027 -16.775 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.559 -16.624 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.456 -17.876 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.821 -19.278 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.484 -22.385 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.951 -22.536 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.316 -23.939 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 14.783 -24.090 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 11.871 -21.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.700 -22.669 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 10.289 -23.287 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 10.631 -20.226 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.802 -18.695 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 9.562 -17.782 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.733 -16.251 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.494 -15.338 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.665 -13.807 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.076 -13.190 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.316 -14.104 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.144 -15.634 0.000 0.00 0.00 C+0 HETATM 58 H UNK 0 8.323 -16.868 0.000 0.00 0.00 H+0 HETATM 59 C UNK 0 8.151 -18.399 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.299 -17.116 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.821 -16.682 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.410 -17.299 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.348 -16.184 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 6.655 -18.761 0.000 0.00 0.00 H+0 HETATM 65 C UNK 0 7.980 -19.929 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 6.865 -20.992 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.329 -21.089 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.089 -20.176 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 3.785 -21.685 0.000 0.00 0.00 H+0 HETATM 70 C UNK 0 3.726 -18.679 0.000 0.00 0.00 C+0 HETATM 71 H UNK 0 5.256 -18.850 0.000 0.00 0.00 H+0 HETATM 72 C UNK 0 2.229 -19.042 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 2.592 -20.538 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 1.221 -21.240 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.595 -22.078 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 8.078 -21.466 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 9.220 -20.843 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 50 CONECT 3 2 4 6 CONECT 4 3 5 CONECT 5 4 CONECT 6 3 7 46 CONECT 7 6 8 CONECT 8 7 9 43 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 CONECT 12 9 13 14 CONECT 13 12 CONECT 14 12 15 42 CONECT 15 14 16 35 36 CONECT 16 15 17 21 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 27 CONECT 20 19 CONECT 21 16 CONECT 22 16 23 33 34 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 30 CONECT 26 25 CONECT 27 25 19 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 25 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 22 CONECT 34 22 42 CONECT 35 15 CONECT 36 15 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 14 34 43 CONECT 43 42 8 44 CONECT 44 43 45 CONECT 45 44 CONECT 46 6 47 49 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 50 77 CONECT 50 49 2 51 CONECT 51 50 52 58 59 CONECT 52 51 53 57 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 52 CONECT 58 51 CONECT 59 51 60 64 65 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 CONECT 64 59 CONECT 65 59 66 76 77 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 73 CONECT 69 68 CONECT 70 68 62 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 68 74 75 CONECT 74 73 CONECT 75 73 CONECT 76 65 CONECT 77 65 49 MASTER 0 0 0 0 0 0 0 0 77 0 172 0 END SMILES for NP0085600 (Diguajadial)[H][C@@]12CC(C)(C)[C@@]1([H])CC[C@]1(C)OC3=C(C=O)C(OC4=C(C=O)C5=C(C(O)=C4C=O)[C@]([H])(C4=CC=CC=C4)[C@@]4([H])CCC(=C)[C@]6([H])CC(C)(C)[C@@]6([H])CC[C@]4(C)O5)=C(C=O)C(O)=C3[C@]([H])(C3=CC=CC=C3)[C@@]1([H])CCC2=C INCHI for NP0085600 (Diguajadial)InChI=1S/C60H66O9/c1-33-19-21-45-47(35-15-11-9-12-16-35)49-51(65)39(29-61)53(41(31-63)55(49)68-59(45,7)25-23-43-37(33)27-57(43,3)4)67-54-40(30-62)52(66)50-48(36-17-13-10-14-18-36)46-22-20-34(2)38-28-58(5,6)44(38)24-26-60(46,8)69-56(50)42(54)32-64/h9-18,29-32,37-38,43-48,65-66H,1-2,19-28H2,3-8H3/t37-,38-,43-,44-,45+,46+,47+,48+,59-,60-/m0/s1 3D Structure for NP0085600 (Diguajadial) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H66O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 931.1790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 930.47068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,7R,11R,12S)-16-{[(1S,4S,7R,11R,12S)-15,17-diformyl-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13(18),14,16-trien-16-yl]oxy}-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13,15,17-triene-15,17-dicarbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,7R,11R,12S)-16-{[(1S,4S,7R,11R,12S)-15,17-diformyl-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13(18),14,16-trien-16-yl]oxy}-14-hydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.0^{4,7}.0^{13,18}]nonadeca-13,15,17-triene-15,17-dicarbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CC(C)(C)[C@@]1([H])CC[C@]1(C)OC3=C(C=O)C(OC4=C(C=O)C5=C(C(O)=C4C=O)[C@]([H])(C4=CC=CC=C4)[C@@]4([H])CCC(=C)[C@]6([H])CC(C)(C)[C@@]6([H])CC[C@]4(C)O5)=C(C=O)C(O)=C3[C@]([H])(C3=CC=CC=C3)[C@@]1([H])CCC2=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H66O9/c1-33-19-21-45-47(35-15-11-9-12-16-35)49-51(65)39(29-61)53(41(31-63)55(49)68-59(45,7)25-23-43-37(33)27-57(43,3)4)67-54-40(30-62)52(66)50-48(36-17-13-10-14-18-36)46-22-20-34(2)38-28-58(5,6)44(38)24-26-60(46,8)69-56(50)42(54)32-64/h9-18,29-32,37-38,43-48,65-66H,1-2,19-28H2,3-8H3/t37-,38-,43-,44-,45+,46+,47+,48+,59-,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HKGIKYAOUBHISA-ZLLCBWRQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163183820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
