Showing NP-Card for Maytenoid G (NP0332044)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-31 04:34:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:58:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332044 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maytenoid G | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332044 (Maytenoid G)
Mrv2104 10312304342D
64 69 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
-1.9925 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 4.6147 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
-0.4980 4.4918 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
9 16 2 0 0 0 0
17 7 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
2 22 1 0 0 0 0
23 2 1 0 0 0 0
23 24 1 0 0 0 0
24 17 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
23 35 1 6 0 0 0
23 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 35 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 5 1 0 0 0 0
51 52 1 1 0 0 0
51 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
48 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
47 60 1 0 0 0 0
46 61 2 0 0 0 0
41 62 1 1 0 0 0
41 63 1 0 0 0 0
30 63 1 0 0 0 0
63 64 2 0 0 0 0
M END
3D SDF for NP0332044 (Maytenoid G)
Mrv2104 10312304342D
64 69 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
-1.9925 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 4.6147 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
-0.4980 4.4918 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
9 16 2 0 0 0 0
17 7 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
2 22 1 0 0 0 0
23 2 1 0 0 0 0
23 24 1 0 0 0 0
24 17 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
23 35 1 6 0 0 0
23 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 35 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 5 1 0 0 0 0
51 52 1 1 0 0 0
51 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
48 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
47 60 1 0 0 0 0
46 61 2 0 0 0 0
41 62 1 1 0 0 0
41 63 1 0 0 0 0
30 63 1 0 0 0 0
63 64 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332044
> <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)C5=CC=CC=C5)[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/C43H47NO19/c1-21(45)55-20-42-33(58-23(3)47)30(50)29-32(57-22(2)46)43(42)41(8,54)34(31(35(42)59-24(4)48)60-36(51)26-13-10-9-11-14-26)61-38(53)39(6,62-25(5)49)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29,31-35,54H,16-17,19-20H2,1-8H3/t29-,31+,32-,33-,34+,35+,39-,40?,41+,42-,43+/m1/s1
> <INCHI_KEY>
VROQDEKBPGJHHI-UIOIRWLUSA-N
> <FORMULA>
C43H47NO19
> <MOLECULAR_WEIGHT>
881.837
> <EXACT_MASS>
881.274228297
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
85.51711226931492
> <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 benzoate
> <JCHEM_LOGP>
1.3300225889999981
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.544453847166071
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.732814235642673
> <JCHEM_PKA_STRONGEST_BASIC>
2.7148508906300157
> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994
> <JCHEM_REFRACTIVITY>
204.48170000000002
> <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 benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332044 (Maytenoid G)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 -3.719 7.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.587 8.614 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.192 9.267 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.930 8.385 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.596 6.621 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 2.119 2.230 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 1.686 0.752 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.189 0.388 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.244 -1.090 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.874 1.502 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 8.371 0.917 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.795 3.945 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.389 3.363 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.298 4.606 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.676 6.015 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.585 7.258 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.116 7.092 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.963 8.666 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 3.846 -0.110 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.461 -0.784 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 2.353 -2.320 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.629 -3.182 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 0.968 -2.994 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 9.291 -0.008 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 7.205 -0.058 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 8.686 0.364 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 9.793 -0.707 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.274 -0.284 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.602 -2.084 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 7.227 -1.598 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.428 -1.232 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.273 -2.519 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.980 -0.585 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 10.206 0.347 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 11.890 0.279 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.769 1.544 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.112 2.937 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.342 3.651 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.335 5.595 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.800 5.724 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.959 6.738 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 11.347 7.163 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 12.867 7.410 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.413 8.850 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 13.840 6.217 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 12.991 4.202 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 14.526 4.074 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.182 2.680 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.303 1.416 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 12.576 -1.100 0.000 0.00 0.00 O+0 HETATM 62 H UNK 0 7.187 -3.138 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 5.190 -0.861 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 4.551 -2.262 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 22 23 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 51 CONECT 6 5 CONECT 7 3 8 17 CONECT 8 7 9 CONECT 9 8 10 16 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 10 CONECT 16 9 CONECT 17 7 18 24 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 2 CONECT 23 2 24 35 36 CONECT 24 23 17 25 30 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 24 31 63 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 23 42 CONECT 36 23 37 41 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 36 42 62 63 CONECT 42 41 35 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 61 CONECT 47 46 48 60 CONECT 48 47 49 57 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 5 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 48 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 47 CONECT 61 46 CONECT 62 41 CONECT 63 41 30 64 CONECT 64 63 MASTER 0 0 0 0 0 0 0 0 64 0 138 0 END SMILES for NP0332044 (Maytenoid G)[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)C5=CC=CC=C5)[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 NP0332044 (Maytenoid G)InChI=1S/C43H47NO19/c1-21(45)55-20-42-33(58-23(3)47)30(50)29-32(57-22(2)46)43(42)41(8,54)34(31(35(42)59-24(4)48)60-36(51)26-13-10-9-11-14-26)61-38(53)39(6,62-25(5)49)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29,31-35,54H,16-17,19-20H2,1-8H3/t29-,31+,32-,33-,34+,35+,39-,40?,41+,42-,43+/m1/s1 3D Structure for NP0332044 (Maytenoid G) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H47NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 881.8370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 881.27423 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 benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)C5=CC=CC=C5)[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/C43H47NO19/c1-21(45)55-20-42-33(58-23(3)47)30(50)29-32(57-22(2)46)43(42)41(8,54)34(31(35(42)59-24(4)48)60-36(51)26-13-10-9-11-14-26)61-38(53)39(6,62-25(5)49)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29,31-35,54H,16-17,19-20H2,1-8H3/t29-,31+,32-,33-,34+,35+,39-,40?,41+,42-,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VROQDEKBPGJHHI-UIOIRWLUSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
