Showing NP-Card for Maytenoid I (NP0332048)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-31 04:47:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:58:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332048 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maytenoid I | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332048 (Maytenoid I)
Mrv2104 10312304472D
59 63 0 0 1 0 999 V2000
3.0635 3.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 2.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0873 3.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0016 4.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 3.1533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6687 3.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 4.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 2.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2257 3.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 1.6566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6460 0.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 1.0815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2451 1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 0.3414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0550 0.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2396 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 3.7482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5059 4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 4.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -0.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 0.5383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1282 -0.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 -1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 1.3312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8297 1.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3902 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 1.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0338 2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 3.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 4.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 4.9691 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 1 0 0 0
3 4 1 6 0 0 0
5 3 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 5 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
12 9 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
16 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
23 13 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 7 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 6 0 0 0
29 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
28 38 1 0 0 0 0
27 39 2 0 0 0 0
22 40 1 6 0 0 0
22 41 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
46 47 1 6 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
51 52 1 0 0 0 0
48 53 2 0 0 0 0
54 46 1 0 0 0 0
12 54 1 0 0 0 0
54 2 1 0 0 0 0
54 55 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
M END
3D SDF for NP0332048 (Maytenoid I)
Mrv2104 10312304472D
59 63 0 0 1 0 999 V2000
3.0635 3.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 2.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0873 3.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0016 4.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 3.1533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6687 3.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 4.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 2.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2257 3.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 1.6566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6460 0.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 1.0815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2451 1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 0.3414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0550 0.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2396 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 3.7482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5059 4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 4.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -0.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 0.5383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1282 -0.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 -1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 1.3312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8297 1.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3902 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 1.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0338 2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 3.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 4.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 4.9691 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 1 0 0 0
3 4 1 6 0 0 0
5 3 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 5 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
12 9 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
16 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
23 13 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 7 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 6 0 0 0
29 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
28 38 1 0 0 0 0
27 39 2 0 0 0 0
22 40 1 6 0 0 0
22 41 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
46 47 1 6 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
51 52 1 0 0 0 0
48 53 2 0 0 0 0
54 46 1 0 0 0 0
12 54 1 0 0 0 0
54 2 1 0 0 0 0
54 55 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332048
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@@H](OC(=O)C(\C)=C\C)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@]([H])(C)C(=O)O[C@@H]([C@H](O)[C@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(\C)=C\C)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO16/c1-10-19(3)33(46)54-30-26-28(53-23(7)43)32(56-34(47)20(4)11-2)39(18-51-22(6)42)29(45)27(44)31-38(9,50)40(30,39)57-37(26,8)17-52-36(49)24-13-12-16-41-25(24)15-14-21(5)35(48)55-31/h10-13,16,21,26-32,44-45,50H,14-15,17-18H2,1-9H3/b19-10+,20-11+/t21-,26+,27+,28+,29?,30?,31-,32+,37-,38-,39-,40-/m0/s1
> <INCHI_KEY>
FBCRJBKNAPMIJB-APPKQJJRSA-N
> <FORMULA>
C40H51NO16
> <MOLECULAR_WEIGHT>
801.839
> <EXACT_MASS>
801.320784566
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
81.3485633230595
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate
> <JCHEM_LOGP>
2.3199763096666643
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.195317235717535
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.515391290788697
> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916784302876
> <JCHEM_POLAR_SURFACE_AREA>
240.60999999999993
> <JCHEM_REFRACTIVITY>
193.87670000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332048 (Maytenoid I)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 5.719 6.093 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.777 4.628 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.896 5.842 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 3.736 7.855 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 2.342 5.886 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 3.115 7.306 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 4.723 7.578 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 4.688 9.315 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 1.599 4.498 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 0.421 5.651 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.037 4.008 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.301 3.092 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 1.206 1.715 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.821 2.019 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 4.191 2.183 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 5.648 1.554 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.341 -0.145 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.963 -1.204 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.994 -1.593 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.856 -3.294 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 6.322 3.021 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.374 0.637 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.969 0.184 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.447 -0.439 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.313 -0.915 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.022 -0.932 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 6.502 -0.126 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.457 1.211 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.942 2.673 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.081 4.398 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.544 5.722 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.225 6.997 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.544 8.800 0.000 0.00 0.00 C+0 HETATM 34 H UNK 0 7.579 7.730 0.000 0.00 0.00 H+0 HETATM 35 N UNK 0 9.322 3.159 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 10.474 1.832 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.989 0.371 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.304 -0.069 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.835 -2.152 0.000 0.00 0.00 O+0 HETATM 40 H UNK 0 4.568 -0.336 0.000 0.00 0.00 H+0 HETATM 41 C UNK 0 4.858 1.005 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 5.839 -1.160 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 5.632 -3.260 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.485 -4.757 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 4.163 -4.567 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 5.231 2.485 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 7.149 2.190 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.155 1.677 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.926 2.798 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.742 4.267 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.674 3.084 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.795 4.315 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 9.461 -0.252 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 3.947 3.412 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.663 4.991 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 7.184 6.587 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 8.720 7.691 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.320 7.983 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 9.204 9.276 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 54 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 9 CONECT 6 5 7 CONECT 7 6 8 32 CONECT 8 7 CONECT 9 5 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 13 14 54 CONECT 13 12 23 CONECT 14 12 15 22 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 CONECT 21 16 CONECT 22 14 23 40 41 CONECT 23 22 13 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 39 CONECT 28 27 29 38 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 7 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 29 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 28 CONECT 39 27 CONECT 40 22 CONECT 41 22 42 46 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 41 47 54 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 CONECT 53 48 CONECT 54 46 12 2 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 MASTER 0 0 0 0 0 0 0 0 59 0 126 0 END SMILES for NP0332048 (Maytenoid I)[H][C@@]12[C@@H](OC(=O)C(\C)=C\C)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@]([H])(C)C(=O)O[C@@H]([C@H](O)[C@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(\C)=C\C)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1 INCHI for NP0332048 (Maytenoid I)InChI=1S/C40H51NO16/c1-10-19(3)33(46)54-30-26-28(53-23(7)43)32(56-34(47)20(4)11-2)39(18-51-22(6)42)29(45)27(44)31-38(9,50)40(30,39)57-37(26,8)17-52-36(49)24-13-12-16-41-25(24)15-14-21(5)35(48)55-31/h10-13,16,21,26-32,44-45,50H,14-15,17-18H2,1-9H3/b19-10+,20-11+/t21-,26+,27+,28+,29?,30?,31-,32+,37-,38-,39-,40-/m0/s1 3D Structure for NP0332048 (Maytenoid I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H51NO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 801.8390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 801.32078 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12[C@@H](OC(=O)C(\C)=C\C)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@]([H])(C)C(=O)O[C@@H]([C@H](O)[C@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(\C)=C\C)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H51NO16/c1-10-19(3)33(46)54-30-26-28(53-23(7)43)32(56-34(47)20(4)11-2)39(18-51-22(6)42)29(45)27(44)31-38(9,50)40(30,39)57-37(26,8)17-52-36(49)24-13-12-16-41-25(24)15-14-21(5)35(48)55-31/h10-13,16,21,26-32,44-45,50H,14-15,17-18H2,1-9H3/b19-10+,20-11+/t21-,26+,27+,28+,29?,30?,31-,32+,37-,38-,39-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FBCRJBKNAPMIJB-APPKQJJRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
