| Name |
Theonellamide A |
| Formula |
C76H99BrN16O28 |
| Mw |
1762.5998096 |
| CAS RN |
161930-46-7 |
| C_ID |
C00040481
, 
|
| InChIKey |
DOWLYDYPVRVVPB-LQBYNSJGNA-N |
| InChICode |
InChI=1S/C76H100BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H2,78,101)(H2,79,108)(H,80,116)(H,81,102)(H,82,103)(H,83,109)(H,84,114)(H,85,112)(H,86,115)(H,87,113)(H,88,117)(H,89,118)(H,90,110)(H,91,111)(H,119,120)/b15-14+,34-20+/t35-,36+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+,57-,58+,59-,60+,61-,62-,63+,75+/m0/s1 |
| SMILES |
[C@@H]1(n2c3cn(c2)C[C@@H]2NC(=O)[C@@H](NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C3)NC(=O)C[C@@H](C[C@@H](NC(=O)[C@@H](CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@H](O)C(=O)N)[C@@H](C)c2ccc(cc2)Br)O)C(=O)O)O)[C@H](O)C)CO)Cc2ccccc2)[C@H](O)/C=C(/C=C/c2ccccc2)\C)CO)O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| - | - | Theonella swinhoei | Ref. |
|
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