Showing NP-Card for Maytenoid B (NP0332043)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-31 04:30:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:58:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332043 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maytenoid B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332043 (Maytenoid B)
Mrv2104 10312304302D
68 72 0 0 1 0 999 V2000
2.9180 3.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 2.2093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3110 2.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 2.6529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9444 3.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.8120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2665 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 2.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 1.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8138 3.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3409 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3575 4.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3896 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 0.2452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8372 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3588 -1.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1604 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8005 2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6699 3.1416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8991 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 0.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1949 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 0.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0312 0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 -0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8481 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 3.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9783 4.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 6.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 5.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 3.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1598 3.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 4.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 2.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6138 0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 1.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 2 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 5 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 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 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
18 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
17 30 1 0 0 0 0
16 31 2 0 0 0 0
11 32 1 1 0 0 0
11 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
38 39 1 0 0 0 0
35 40 2 0 0 0 0
41 33 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
46 41 1 0 0 0 0
4 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
46 52 1 0 0 0 0
52 53 1 6 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
59 64 2 0 0 0 0
65 57 1 0 0 0 0
2 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
21 67 1 0 0 0 0
67 68 2 0 0 0 0
M END
3D SDF for NP0332043 (Maytenoid B)
Mrv2104 10312304302D
68 72 0 0 1 0 999 V2000
2.9180 3.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 2.2093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3110 2.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 2.6529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9444 3.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.8120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2665 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 2.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 1.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8138 3.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3409 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3575 4.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3896 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 0.2452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8372 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3588 -1.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1604 1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8005 2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6699 3.1416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8991 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 0.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1949 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 0.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0312 0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 -0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8481 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 3.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9783 4.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 6.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 5.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 3.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1598 3.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 4.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 2.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6138 0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 1.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 2 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 5 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 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 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
18 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
17 30 1 0 0 0 0
16 31 2 0 0 0 0
11 32 1 1 0 0 0
11 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
38 39 1 0 0 0 0
35 40 2 0 0 0 0
41 33 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
46 41 1 0 0 0 0
4 46 1 0 0 0 0
46 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
46 52 1 0 0 0 0
52 53 1 6 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
59 64 2 0 0 0 0
65 57 1 0 0 0 0
2 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
21 67 1 0 0 0 0
67 68 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332043
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)C(\C)=C\C)[C@]4(C)O)C=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C46H57NO20/c1-13-22(3)38(53)63-32-31-34(60-25(6)49)46-44(12,57)35(33(64-39(54)23(4)14-2)37(62-27(8)51)45(46,21-58-24(5)48)36(32)61-26(7)50)65-41(56)42(10,66-28(9)52)17-15-29-16-18-47-19-30(29)40(55)59-20-43(31,11)67-46/h13-14,16,18-19,31-37,57H,15,17,20-21H2,1-12H3/b22-13+,23-14+/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46?/m1/s1
> <INCHI_KEY>
UQSHQELZISSQMH-VAXYXWJASA-N
> <FORMULA>
C46H57NO20
> <MOLECULAR_WEIGHT>
943.949
> <EXACT_MASS>
943.347393239
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
93.37248620351045
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl (2E)-2-methylbut-2-enoate
> <JCHEM_LOGP>
2.7881502659999997
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735119075060371
> <JCHEM_PKA_STRONGEST_BASIC>
3.185730046504955
> <JCHEM_POLAR_SURFACE_AREA>
279.0499999999999
> <JCHEM_REFRACTIVITY>
223.38600000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332043 (Maytenoid B)HEADER PROTEIN 31-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-OCT-23 0 HETATM 1 O UNK 0 5.447 5.615 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.062 4.124 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.314 5.470 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.388 4.952 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 9.230 5.808 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 3.577 3.382 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.364 4.332 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 0.936 3.757 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.719 2.232 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.277 4.706 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 3.170 1.897 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.986 7.329 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.103 8.591 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.429 8.061 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 11.867 7.512 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.111 5.991 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.550 5.442 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.794 3.921 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.599 2.950 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.843 1.429 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.648 0.458 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.896 -0.886 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 12.827 -0.533 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 12.558 -2.050 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.110 -2.575 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 13.736 -3.041 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 15.233 3.372 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.428 4.344 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 16.184 5.864 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 14.745 6.413 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 10.916 5.019 0.000 0.00 0.00 O+0 HETATM 32 H UNK 0 2.739 0.418 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 4.501 0.563 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 4.097 -0.924 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 5.182 -2.016 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.779 -3.502 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.290 -3.896 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.864 -4.595 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.461 -6.081 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.671 -1.623 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 5.990 0.953 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 7.525 0.823 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 8.180 -0.571 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.714 -0.701 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 7.300 -1.835 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 2.889 2.359 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.583 1.542 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 1.638 0.003 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.332 -0.814 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.028 -0.091 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.386 -2.353 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 3.021 7.162 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 3.693 8.548 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 2.829 9.822 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.501 11.208 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.293 9.712 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 1.838 6.176 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 0.298 6.208 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.444 7.557 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.983 7.589 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.781 6.272 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.726 8.939 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.265 8.971 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 0.354 8.875 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 3.592 4.585 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 8.612 0.435 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 10.049 0.990 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 10.013 2.529 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 65 CONECT 3 2 CONECT 4 2 5 6 46 CONECT 5 4 12 CONECT 6 4 7 11 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 6 12 32 33 CONECT 12 11 5 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 31 CONECT 17 16 18 30 CONECT 18 17 19 27 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 67 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 18 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 17 CONECT 31 16 CONECT 32 11 CONECT 33 11 34 41 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 CONECT 40 35 CONECT 41 33 42 46 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 41 4 47 52 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 46 53 57 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 52 58 65 CONECT 58 57 59 CONECT 59 58 60 64 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 CONECT 64 59 CONECT 65 57 2 66 CONECT 66 65 67 CONECT 67 66 21 68 CONECT 68 67 MASTER 0 0 0 0 0 0 0 0 68 0 144 0 END SMILES for NP0332043 (Maytenoid B)[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)C(\C)=C\C)[C@]4(C)O)C=CN=C1 INCHI for NP0332043 (Maytenoid B)InChI=1S/C46H57NO20/c1-13-22(3)38(53)63-32-31-34(60-25(6)49)46-44(12,57)35(33(64-39(54)23(4)14-2)37(62-27(8)51)45(46,21-58-24(5)48)36(32)61-26(7)50)65-41(56)42(10,66-28(9)52)17-15-29-16-18-47-19-30(29)40(55)59-20-43(31,11)67-46/h13-14,16,18-19,31-37,57H,15,17,20-21H2,1-12H3/b22-13+,23-14+/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46?/m1/s1 3D Structure for NP0332043 (Maytenoid B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H57NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.9490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 943.34739 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-19-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)C(\C)=C\C)[C@]4(C)O)C=CN=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H57NO20/c1-13-22(3)38(53)63-32-31-34(60-25(6)49)46-44(12,57)35(33(64-39(54)23(4)14-2)37(62-27(8)51)45(46,21-58-24(5)48)36(32)61-26(7)50)65-41(56)42(10,66-28(9)52)17-15-29-16-18-47-19-30(29)40(55)59-20-43(31,11)67-46/h13-14,16,18-19,31-37,57H,15,17,20-21H2,1-12H3/b22-13+,23-14+/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UQSHQELZISSQMH-VAXYXWJASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
