Showing NP-Card for Maytenoid E (NP0332039)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-31 04:17:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:17:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332039 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1167 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maytenoid E | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Maytenoid E. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332039 (Maytenoid E)
Mrv2104 10312304172D
62 66 0 0 1 0 999 V2000
3.7029 0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1462 1.0690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6122 3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 1.9031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0366 2.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 3.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 4.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 3.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.1944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9032 0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 0.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 2.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3512 1.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8382 2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 3.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 4.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 -0.0588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3187 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 -0.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6534 0.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0394 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 -1.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 -0.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5153 -0.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9676 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8106 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6079 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 3.0662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4064 3.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 4.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4145 3.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7816 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1331 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7373 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -1.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 -0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -1.2118 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
3 4 1 6 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
9 14 2 0 0 0 0
15 7 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
2 20 1 0 0 0 0
21 2 1 0 0 0 0
21 22 1 0 0 0 0
22 15 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
22 28 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
21 33 1 6 0 0 0
21 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 33 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 0 0 0 0
49 5 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
46 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
45 58 1 0 0 0 0
44 59 2 0 0 0 0
39 60 1 1 0 0 0
39 61 1 0 0 0 0
28 61 1 0 0 0 0
61 62 2 0 0 0 0
M END
3D SDF for NP0332039 (Maytenoid E)
Mrv2104 10312304172D
62 66 0 0 1 0 999 V2000
3.7029 0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1462 1.0690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6122 3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 1.9031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0366 2.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 3.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 4.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 3.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.1944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9032 0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 0.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 2.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3512 1.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8382 2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 3.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 4.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 -0.0588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3187 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 -0.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6534 0.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0394 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 -1.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 -0.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5153 -0.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9676 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8106 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6079 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 3.0662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4064 3.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 4.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4145 3.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7816 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1331 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7373 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -1.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 -0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -1.2118 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
3 4 1 6 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
9 14 2 0 0 0 0
15 7 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
2 20 1 0 0 0 0
21 2 1 0 0 0 0
21 22 1 0 0 0 0
22 15 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
22 28 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
21 33 1 6 0 0 0
21 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 33 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 0 0 0 0
49 5 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
46 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
45 58 1 0 0 0 0
44 59 2 0 0 0 0
39 60 1 1 0 0 0
39 61 1 0 0 0 0
28 61 1 0 0 0 0
61 62 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332039
> <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)C2=O)[C@]4(C)O)N=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C41H49NO19/c1-11-19(2)34(49)58-29-32-39(10,52)41-30(55-21(4)44)27(28(48)31(56-22(5)45)40(41,18-53-20(3)43)33(29)57-23(6)46)38(9,61-41)17-54-35(50)25-13-12-16-42-26(25)14-15-37(8,36(51)59-32)60-24(7)47/h11-13,16,27,29-33,52H,14-15,17-18H2,1-10H3/b19-11+/t27-,29+,30-,31-,32+,33+,37-,38?,39+,40-,41+/m1/s1
> <INCHI_KEY>
HBIYFSDZBDHQOP-NBIXQZLOSA-N
> <FORMULA>
C41H49NO19
> <MOLECULAR_WEIGHT>
859.831
> <EXACT_MASS>
859.289878362
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
83.72139658403273
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate
> <JCHEM_LOGP>
1.0476599749999989
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.544455081177755
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73281447730335
> <JCHEM_PKA_STRONGEST_BASIC>
2.714850890642111
> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994
> <JCHEM_REFRACTIVITY>
198.4895
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332039 (Maytenoid E)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 6.912 0.768 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 8.083 1.768 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.606 1.996 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 8.609 7.245 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 10.144 7.117 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 11.023 8.382 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 1.331 3.553 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 0.068 4.434 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 0.201 5.969 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.062 6.850 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.457 6.198 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.930 8.385 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.192 9.267 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.596 6.621 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.119 2.230 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.686 0.752 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.189 0.388 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.244 -1.090 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.874 1.502 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 8.371 0.917 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.795 3.945 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.389 3.363 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.298 4.606 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 4.676 6.015 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.585 7.258 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.116 7.092 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.963 8.666 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 3.846 -0.110 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.461 -0.784 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.353 -2.320 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.629 -3.182 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 0.968 -2.994 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 9.291 -0.008 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 7.205 -0.058 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 8.686 0.364 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.793 -0.707 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.274 -0.284 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 9.602 -2.084 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 7.227 -1.598 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.428 -1.232 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.273 -2.519 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.980 -0.585 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 10.206 0.347 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 11.890 0.279 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.769 1.544 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.112 2.937 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.342 3.651 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.335 5.595 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.800 5.724 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.959 6.738 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 11.347 7.163 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 12.867 7.410 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.413 8.850 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 13.840 6.217 0.000 0.00 0.00 O+0 HETATM 55 N UNK 0 12.991 4.202 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 14.526 4.074 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.182 2.680 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.303 1.416 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 12.576 -1.100 0.000 0.00 0.00 O+0 HETATM 60 H UNK 0 7.187 -3.138 0.000 0.00 0.00 H+0 HETATM 61 C UNK 0 5.190 -0.861 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 4.551 -2.262 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 20 21 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 49 CONECT 6 5 CONECT 7 3 8 15 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 CONECT 14 9 CONECT 15 7 16 22 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 2 CONECT 21 2 22 33 34 CONECT 22 21 15 23 28 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 22 29 61 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 21 40 CONECT 34 21 35 39 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 34 40 60 61 CONECT 40 39 33 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 59 CONECT 45 44 46 58 CONECT 46 45 47 55 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 5 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 46 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 45 CONECT 59 44 CONECT 60 39 CONECT 61 39 28 62 CONECT 62 61 MASTER 0 0 0 0 0 0 0 0 62 0 132 0 END SMILES for NP0332039 (Maytenoid E)[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)C2=O)[C@]4(C)O)N=CC=C1 INCHI for NP0332039 (Maytenoid E)InChI=1S/C41H49NO19/c1-11-19(2)34(49)58-29-32-39(10,52)41-30(55-21(4)44)27(28(48)31(56-22(5)45)40(41,18-53-20(3)43)33(29)57-23(6)46)38(9,61-41)17-54-35(50)25-13-12-16-42-26(25)14-15-37(8,36(51)59-32)60-24(7)47/h11-13,16,27,29-33,52H,14-15,17-18H2,1-10H3/b19-11+/t27-,29+,30-,31-,32+,33+,37-,38?,39+,40-,41+/m1/s1 3D Structure for NP0332039 (Maytenoid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H49NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 859.8310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 859.28988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-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)C2=O)[C@]4(C)O)N=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H49NO19/c1-11-19(2)34(49)58-29-32-39(10,52)41-30(55-21(4)44)27(28(48)31(56-22(5)45)40(41,18-53-20(3)43)33(29)57-23(6)46)38(9,61-41)17-54-35(50)25-13-12-16-42-26(25)14-15-37(8,36(51)59-32)60-24(7)47/h11-13,16,27,29-33,52H,14-15,17-18H2,1-10H3/b19-11+/t27-,29+,30-,31-,32+,33+,37-,38?,39+,40-,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HBIYFSDZBDHQOP-NBIXQZLOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
