Showing NP-Card for Pectenotoxin 3 (NP0336998)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 08:49:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 08:49:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336998 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pectenotoxin 3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336998 (Pectenotoxin 3)
Mrv2104 05262311212D
62 70 0 0 0 0 999 V2000
-1.0882 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9205 0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 0.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1535 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9509 -1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 0.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2359 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2359 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -0.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 52 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 40 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 42 1 0 0 0 0
38 45 1 0 0 0 0
42 43 1 0 0 0 0
42 50 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 53 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 2 0 0 0 0
47 50 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
53 60 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 61 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
M END
3D SDF for NP0336998 (Pectenotoxin 3)
Mrv2104 05262311212D
62 70 0 0 0 0 999 V2000
-1.0882 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9205 0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 0.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1535 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9509 -1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 0.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2359 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2359 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -0.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 52 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 40 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 42 1 0 0 0 0
38 45 1 0 0 0 0
42 43 1 0 0 0 0
42 50 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 53 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 2 0 0 0 0
47 50 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
53 60 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 61 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336998
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O
> <INCHI_IDENTIFIER>
InChI=1/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+
> <INCHI_KEY>
BFHAYPLBUQVNNJ-GVLZMTCSNA-N
> <FORMULA>
C47H68O15
> <MOLECULAR_WEIGHT>
873.046
> <EXACT_MASS>
872.45582149
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
92.35394738609557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carbaldehyde
> <JCHEM_LOGP>
4.669436259333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.973093965286283
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21825076961687
> <JCHEM_PKA_STRONGEST_BASIC>
-3.654784560310731
> <JCHEM_POLAR_SURFACE_AREA>
194.96999999999997
> <JCHEM_REFRACTIVITY>
221.65260000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336998 (Pectenotoxin 3)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -2.031 2.263 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.031 0.723 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.699 -0.047 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.630 0.723 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.630 2.263 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.699 3.030 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 1.718 1.174 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 3.089 1.872 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.847 3.392 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.323 3.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.423 1.102 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.758 1.872 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.093 1.102 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 8.235 2.134 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.603 3.541 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.066 3.376 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.004 0.800 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 7.670 0.030 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.339 0.030 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.384 -3.281 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.924 -3.281 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.398 -1.818 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.151 -0.915 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 7.904 -1.818 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.487 -2.907 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 12.975 -2.509 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 6.831 -3.112 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 5.601 -2.183 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.336 -3.068 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.778 -4.547 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.318 -4.577 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.004 -2.301 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.672 -3.068 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.340 -2.301 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.992 -3.068 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.324 -2.301 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.656 -3.068 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.988 -2.301 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.248 -4.156 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.672 -4.608 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.992 -4.608 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.386 -0.812 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.926 -0.730 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.483 -2.183 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.289 -3.145 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.366 3.030 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.700 2.263 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.366 4.572 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.035 3.030 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -4.700 0.723 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 4.423 -0.438 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 8.384 4.875 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.971 -2.563 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.306 -1.793 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.640 -2.563 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.640 -4.105 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.306 -4.875 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.971 -4.105 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -10.306 -0.253 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -8.971 -1.023 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -12.975 -1.793 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.670 2.961 0.000 0.00 0.00 C+0 CONECT 1 2 6 46 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 10 CONECT 6 1 5 CONECT 7 5 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 5 9 CONECT 11 8 12 51 CONECT 12 11 13 16 62 CONECT 13 12 14 CONECT 14 13 15 17 CONECT 15 14 16 52 CONECT 16 12 15 CONECT 17 14 18 19 CONECT 18 17 24 CONECT 19 17 22 CONECT 20 21 24 CONECT 21 20 22 CONECT 22 19 21 23 25 CONECT 23 22 24 CONECT 24 18 20 23 27 CONECT 25 22 26 CONECT 26 25 CONECT 27 24 28 31 CONECT 28 27 29 CONECT 29 28 30 32 39 CONECT 30 29 31 CONECT 31 27 30 CONECT 32 29 33 CONECT 33 32 34 40 CONECT 34 33 35 CONECT 35 34 36 41 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 42 45 CONECT 39 29 CONECT 40 33 CONECT 41 35 CONECT 42 38 43 50 CONECT 43 42 44 CONECT 44 43 45 53 CONECT 45 38 44 CONECT 46 1 47 48 CONECT 47 46 49 50 CONECT 48 46 CONECT 49 47 CONECT 50 42 47 CONECT 51 11 CONECT 52 15 CONECT 53 44 54 58 60 CONECT 54 53 55 59 CONECT 55 54 56 61 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 53 57 CONECT 59 54 CONECT 60 53 CONECT 61 55 CONECT 62 12 MASTER 0 0 0 0 0 0 0 0 62 0 140 0 END SMILES for NP0336998 (Pectenotoxin 3)CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O INCHI for NP0336998 (Pectenotoxin 3)InChI=1/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+ 3D Structure for NP0336998 (Pectenotoxin 3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H68O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 873.0460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 872.45582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BFHAYPLBUQVNNJ-GVLZMTCSNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
