Showing NP-Card for debromophycolide A (NP0038926)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:29:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | debromophycolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | debromophycolide A is found in Callophycus serratus. debromophycolide A was first documented in 2005 (Kubanek, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0038926 (debromophycolide A)
Mrv1652306202123293D
68 71 0 0 0 0 999 V2000
-0.6718 -4.3068 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -2.9945 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -2.0296 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -0.6489 -1.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9805 0.3890 -2.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0276 0.8880 -3.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 1.8595 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7275 2.3540 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 2.9375 -2.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6764 2.8874 -1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0306 3.3868 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0732 3.6177 1.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3997 3.9887 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 4.7066 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 2.4052 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 2.3596 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 2.7813 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 3.9295 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.6497 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.9214 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 0.8968 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.4028 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -1.3322 3.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.7084 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 0.3397 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -2.1002 2.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2738 -3.0972 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -4.2571 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.8987 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -4.9704 0.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4387 -3.9152 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3936 -2.8649 -0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6144 -4.3068 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -5.1342 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -4.5104 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -2.2466 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.3066 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7152 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 0.1472 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 2.9187 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 1.5439 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 3.0175 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.9278 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 2.8778 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 1.8770 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.5307 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 4.3323 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 4.1759 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 4.8855 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.1697 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 4.9056 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 5.6444 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 4.3994 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.7013 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 2.9311 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.1099 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -2.2203 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.1197 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -2.4186 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.0675 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.3152 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -5.0229 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -5.8865 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -5.8432 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -5.3002 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -3.4388 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -4.3555 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -1.8849 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
19 17 1 0 0 0 0
11 12 1 0 0 0 0
16 17 1 0 0 0 0
12 13 1 0 0 0 0
24 26 1 0 0 0 0
12 14 1 0 0 0 0
26 27 1 0 0 0 0
12 15 1 1 0 0 0
25 19 2 0 0 0 0
22 23 1 0 0 0 0
16 11 1 0 0 0 0
5 39 1 1 0 0 0
19 20 1 0 0 0 0
7 6 1 0 0 0 0
11 10 1 0 0 0 0
7 8 1 6 0 0 0
20 21 2 0 0 0 0
17 18 2 0 0 0 0
32 27 1 0 0 0 0
10 9 1 0 0 0 0
21 22 1 0 0 0 0
7 9 1 0 0 0 0
22 24 2 0 0 0 0
7 5 1 0 0 0 0
27 28 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
25 24 1 0 0 0 0
28 29 1 0 0 0 0
5 6 1 0 0 0 0
5 4 1 0 0 0 0
2 3 2 3 0 0 0
2 1 1 0 0 0 0
32 2 1 0 0 0 0
3 36 1 0 0 0 0
4 3 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
11 47 1 6 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
23 57 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
32 68 1 1 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
M END
3D MOL for NP0038926 (debromophycolide A)
RDKit 3D
68 71 0 0 0 0 0 0 0 0999 V2000
-0.6718 -4.3068 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -2.9945 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -2.0296 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -0.6489 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 0.3890 -2.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0276 0.8880 -3.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 1.8595 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7275 2.3540 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 2.9375 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 2.8874 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 3.3868 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0732 3.6177 1.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3997 3.9887 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 4.7066 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 2.4052 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 2.3596 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 2.7813 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 3.9295 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.6497 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.9214 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 0.8968 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.4028 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -1.3322 3.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.7084 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 0.3397 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -2.1002 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -3.0972 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -4.2571 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.8987 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -4.9704 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -3.9152 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.8649 -0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6144 -4.3068 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -5.1342 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -4.5104 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -2.2466 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.3066 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7152 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 0.1472 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 2.9187 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 1.5439 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 3.0175 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.9278 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 2.8778 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 1.8770 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.5307 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 4.3323 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 4.1759 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 4.8855 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.1697 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 4.9056 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 5.6444 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 4.3994 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.7013 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 2.9311 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.1099 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -2.2203 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.1197 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -2.4186 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.0675 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.3152 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -5.0229 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -5.8865 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -5.8432 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -5.3002 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -3.4388 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -4.3555 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -1.8849 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
19 17 1 0
11 12 1 0
16 17 1 0
12 13 1 0
24 26 1 0
12 14 1 0
26 27 1 0
12 15 1 1
25 19 2 0
22 23 1 0
16 11 1 0
5 39 1 1
19 20 1 0
7 6 1 0
11 10 1 0
7 8 1 6
20 21 2 0
17 18 2 0
32 27 1 0
10 9 1 0
21 22 1 0
7 9 1 0
22 24 2 0
7 5 1 0
27 28 2 0
28 30 1 0
30 31 1 0
31 32 1 0
25 24 1 0
28 29 1 0
5 6 1 0
5 4 1 0
2 3 2 3
2 1 1 0
32 2 1 0
3 36 1 0
4 3 1 0
20 55 1 0
21 56 1 0
25 58 1 0
26 59 1 0
26 60 1 0
11 47 1 6
10 45 1 0
10 46 1 0
9 43 1 0
9 44 1 0
4 37 1 0
4 38 1 0
13 48 1 0
13 49 1 0
13 50 1 0
14 51 1 0
14 52 1 0
14 53 1 0
15 54 1 0
23 57 1 0
8 40 1 0
8 41 1 0
8 42 1 0
32 68 1 1
30 64 1 0
30 65 1 0
31 66 1 0
31 67 1 0
29 61 1 0
29 62 1 0
29 63 1 0
1 33 1 0
1 34 1 0
1 35 1 0
M END
3D SDF for NP0038926 (debromophycolide A)
Mrv1652306202123293D
68 71 0 0 0 0 999 V2000
-0.6718 -4.3068 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -2.9945 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -2.0296 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -0.6489 -1.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9805 0.3890 -2.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0276 0.8880 -3.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 1.8595 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7275 2.3540 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 2.9375 -2.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6764 2.8874 -1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0306 3.3868 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0732 3.6177 1.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3997 3.9887 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 4.7066 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 2.4052 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 2.3596 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 2.7813 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 3.9295 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.6497 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.9214 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 0.8968 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.4028 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -1.3322 3.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.7084 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 0.3397 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -2.1002 2.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2738 -3.0972 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -4.2571 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.8987 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -4.9704 0.6142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4387 -3.9152 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3936 -2.8649 -0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6144 -4.3068 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -5.1342 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -4.5104 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -2.2466 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.3066 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7152 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 0.1472 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 2.9187 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 1.5439 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 3.0175 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.9278 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 2.8778 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 1.8770 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.5307 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 4.3323 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 4.1759 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 4.8855 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.1697 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 4.9056 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 5.6444 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 4.3994 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.7013 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 2.9311 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.1099 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -2.2203 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.1197 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -2.4186 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.0675 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.3152 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -5.0229 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -5.8865 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -5.8432 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -5.3002 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -3.4388 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -4.3555 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -1.8849 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
19 17 1 0 0 0 0
11 12 1 0 0 0 0
16 17 1 0 0 0 0
12 13 1 0 0 0 0
24 26 1 0 0 0 0
12 14 1 0 0 0 0
26 27 1 0 0 0 0
12 15 1 1 0 0 0
25 19 2 0 0 0 0
22 23 1 0 0 0 0
16 11 1 0 0 0 0
5 39 1 1 0 0 0
19 20 1 0 0 0 0
7 6 1 0 0 0 0
11 10 1 0 0 0 0
7 8 1 6 0 0 0
20 21 2 0 0 0 0
17 18 2 0 0 0 0
32 27 1 0 0 0 0
10 9 1 0 0 0 0
21 22 1 0 0 0 0
7 9 1 0 0 0 0
22 24 2 0 0 0 0
7 5 1 0 0 0 0
27 28 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
25 24 1 0 0 0 0
28 29 1 0 0 0 0
5 6 1 0 0 0 0
5 4 1 0 0 0 0
2 3 2 3 0 0 0
2 1 1 0 0 0 0
32 2 1 0 0 0 0
3 36 1 0 0 0 0
4 3 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
11 47 1 6 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
23 57 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
32 68 1 1 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038926
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C([H])=C(C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]1(O[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]1([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])C2([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/t20-,23-,24-,27-/m0/s1
> <INCHI_KEY>
XHVNCHKVWKNRKD-GGHZGINBSA-N
> <FORMULA>
C27H36O5
> <MOLECULAR_WEIGHT>
440.58
> <EXACT_MASS>
440.256274259
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
49.40577981422516
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7S,11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.0^{3,7}.0^{11,13}]tricosa-1(22),3,8,19(23),20-pentaen-18-one
> <ALOGPS_LOGP>
4.76
> <JCHEM_LOGP>
4.835741167666667
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.302045478360878
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29732198556287
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1040854957234236
> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999
> <JCHEM_REFRACTIVITY>
126.38799999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.0^{3,7}.0^{11,13}]tricosa-1(22),3,8,19(23),20-pentaen-18-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038926 (debromophycolide A)
RDKit 3D
68 71 0 0 0 0 0 0 0 0999 V2000
-0.6718 -4.3068 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -2.9945 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -2.0296 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -0.6489 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 0.3890 -2.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0276 0.8880 -3.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 1.8595 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7275 2.3540 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 2.9375 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 2.8874 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 3.3868 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0732 3.6177 1.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3997 3.9887 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 4.7066 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 2.4052 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 2.3596 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 2.7813 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 3.9295 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.6497 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.9214 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 0.8968 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.4028 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -1.3322 3.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.7084 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 0.3397 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -2.1002 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -3.0972 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -4.2571 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.8987 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -4.9704 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -3.9152 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.8649 -0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6144 -4.3068 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -5.1342 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -4.5104 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 -2.2466 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.3066 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.7152 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 0.1472 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 2.9187 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 1.5439 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 3.0175 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.9278 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 2.8778 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 1.8770 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.5307 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 4.3323 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 4.1759 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 4.8855 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.1697 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 4.9056 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 5.6444 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 4.3994 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.7013 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 2.9311 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.1099 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -2.2203 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.1197 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -2.4186 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.0675 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -4.3152 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -5.0229 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -5.8865 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -5.8432 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -5.3002 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -3.4388 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -4.3555 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -1.8849 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
19 17 1 0
11 12 1 0
16 17 1 0
12 13 1 0
24 26 1 0
12 14 1 0
26 27 1 0
12 15 1 1
25 19 2 0
22 23 1 0
16 11 1 0
5 39 1 1
19 20 1 0
7 6 1 0
11 10 1 0
7 8 1 6
20 21 2 0
17 18 2 0
32 27 1 0
10 9 1 0
21 22 1 0
7 9 1 0
22 24 2 0
7 5 1 0
27 28 2 0
28 30 1 0
30 31 1 0
31 32 1 0
25 24 1 0
28 29 1 0
5 6 1 0
5 4 1 0
2 3 2 3
2 1 1 0
32 2 1 0
3 36 1 0
4 3 1 0
20 55 1 0
21 56 1 0
25 58 1 0
26 59 1 0
26 60 1 0
11 47 1 6
10 45 1 0
10 46 1 0
9 43 1 0
9 44 1 0
4 37 1 0
4 38 1 0
13 48 1 0
13 49 1 0
13 50 1 0
14 51 1 0
14 52 1 0
14 53 1 0
15 54 1 0
23 57 1 0
8 40 1 0
8 41 1 0
8 42 1 0
32 68 1 1
30 64 1 0
30 65 1 0
31 66 1 0
31 67 1 0
29 61 1 0
29 62 1 0
29 63 1 0
1 33 1 0
1 34 1 0
1 35 1 0
M END
PDB for NP0038926 (debromophycolide A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.672 -4.307 -0.684 0.00 0.00 C+0 HETATM 2 C UNK 0 0.069 -2.994 -0.816 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.453 -2.030 -1.604 0.00 0.00 C+0 HETATM 4 C UNK 0 0.089 -0.649 -1.876 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.981 0.389 -2.089 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.028 0.888 -3.424 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.684 1.859 -2.410 0.00 0.00 C+0 HETATM 8 C UNK 0 0.728 2.354 -2.553 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.746 2.938 -2.320 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.676 2.887 -1.103 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.031 3.387 0.205 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.073 3.618 1.349 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.400 3.989 2.678 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.092 4.707 0.996 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.807 2.405 1.576 0.00 0.00 O+0 HETATM 16 O UNK 0 -1.105 2.360 0.644 0.00 0.00 O+0 HETATM 17 C UNK 0 0.114 2.781 1.068 0.00 0.00 C+0 HETATM 18 O UNK 0 0.525 3.930 1.030 0.00 0.00 O+0 HETATM 19 C UNK 0 0.895 1.650 1.636 0.00 0.00 C+0 HETATM 20 C UNK 0 2.168 1.921 2.146 0.00 0.00 C+0 HETATM 21 C UNK 0 2.929 0.897 2.706 0.00 0.00 C+0 HETATM 22 C UNK 0 2.428 -0.403 2.753 0.00 0.00 C+0 HETATM 23 O UNK 0 3.252 -1.332 3.319 0.00 0.00 O+0 HETATM 24 C UNK 0 1.156 -0.708 2.250 0.00 0.00 C+0 HETATM 25 C UNK 0 0.394 0.340 1.697 0.00 0.00 C+0 HETATM 26 C UNK 0 0.559 -2.100 2.290 0.00 0.00 C+0 HETATM 27 C UNK 0 1.274 -3.097 1.421 0.00 0.00 C+0 HETATM 28 C UNK 0 1.851 -4.257 1.788 0.00 0.00 C+0 HETATM 29 C UNK 0 1.927 -4.899 3.131 0.00 0.00 C+0 HETATM 30 C UNK 0 2.456 -4.970 0.614 0.00 0.00 C+0 HETATM 31 C UNK 0 2.439 -3.915 -0.488 0.00 0.00 C+0 HETATM 32 C UNK 0 1.394 -2.865 -0.071 0.00 0.00 C+0 HETATM 33 H UNK 0 -1.614 -4.307 -1.243 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.071 -5.134 -1.072 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.923 -4.510 0.361 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.381 -2.247 -2.135 0.00 0.00 H+0 HETATM 37 H UNK 0 0.721 -0.307 -1.054 0.00 0.00 H+0 HETATM 38 H UNK 0 0.725 -0.715 -2.767 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.910 0.147 -1.593 0.00 0.00 H+0 HETATM 40 H UNK 0 1.025 2.919 -1.665 0.00 0.00 H+0 HETATM 41 H UNK 0 1.449 1.544 -2.691 0.00 0.00 H+0 HETATM 42 H UNK 0 0.811 3.018 -3.420 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.276 3.928 -2.365 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.374 2.878 -3.220 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.075 1.877 -0.969 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.527 3.531 -1.351 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.513 4.332 0.001 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.151 4.176 3.455 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.780 4.886 2.577 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.782 3.170 3.061 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.758 4.906 1.844 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.599 5.644 0.722 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.752 4.399 0.178 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.148 1.701 1.713 0.00 0.00 H+0 HETATM 55 H UNK 0 2.573 2.931 2.115 0.00 0.00 H+0 HETATM 56 H UNK 0 3.917 1.110 3.106 0.00 0.00 H+0 HETATM 57 H UNK 0 2.912 -2.220 3.125 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.597 0.120 1.304 0.00 0.00 H+0 HETATM 59 H UNK 0 0.537 -2.419 3.338 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.494 -2.067 1.983 0.00 0.00 H+0 HETATM 61 H UNK 0 1.427 -4.315 3.908 0.00 0.00 H+0 HETATM 62 H UNK 0 2.973 -5.023 3.431 0.00 0.00 H+0 HETATM 63 H UNK 0 1.456 -5.886 3.105 0.00 0.00 H+0 HETATM 64 H UNK 0 1.852 -5.843 0.346 0.00 0.00 H+0 HETATM 65 H UNK 0 3.479 -5.300 0.817 0.00 0.00 H+0 HETATM 66 H UNK 0 3.428 -3.439 -0.541 0.00 0.00 H+0 HETATM 67 H UNK 0 2.253 -4.356 -1.474 0.00 0.00 H+0 HETATM 68 H UNK 0 1.846 -1.885 -0.251 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 32 CONECT 3 2 36 4 CONECT 4 5 3 37 38 CONECT 5 39 7 6 4 CONECT 6 7 5 CONECT 7 6 8 9 5 CONECT 8 7 40 41 42 CONECT 9 10 7 43 44 CONECT 10 11 9 45 46 CONECT 11 12 16 10 47 CONECT 12 11 13 14 15 CONECT 13 12 48 49 50 CONECT 14 12 51 52 53 CONECT 15 12 54 CONECT 16 17 11 CONECT 17 19 16 18 CONECT 18 17 CONECT 19 17 25 20 CONECT 20 19 21 55 CONECT 21 20 22 56 CONECT 22 23 21 24 CONECT 23 22 57 CONECT 24 26 22 25 CONECT 25 19 24 58 CONECT 26 24 27 59 60 CONECT 27 26 32 28 CONECT 28 27 30 29 CONECT 29 28 61 62 63 CONECT 30 28 31 64 65 CONECT 31 30 32 66 67 CONECT 32 27 31 2 68 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 8 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 13 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 20 CONECT 56 21 CONECT 57 23 CONECT 58 25 CONECT 59 26 CONECT 60 26 CONECT 61 29 CONECT 62 29 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 31 CONECT 67 31 CONECT 68 32 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for NP0038926 (debromophycolide A)[H]OC1=C2C([H])=C(C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]1(O[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]1([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])C2([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0038926 (debromophycolide A)InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/t20-,23-,24-,27-/m0/s1 3D Structure for NP0038926 (debromophycolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C27H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 440.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 440.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S,11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.0^{3,7}.0^{11,13}]tricosa-1(22),3,8,19(23),20-pentaen-18-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S,11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.0^{3,7}.0^{11,13}]tricosa-1(22),3,8,19(23),20-pentaen-18-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C([H])=C(C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]1(O[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]1([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])C2([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/t20-,23-,24-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XHVNCHKVWKNRKD-GGHZGINBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
