| Name |
Theonegramide |
| Formula |
C75H97BrN16O26 |
| Mw |
1716.59433029 |
| CAS RN |
161017-21-6 |
| C_ID |
C00029116
, 
|
| InChIKey |
ZRVAQRPCEDHJGM-JYHVPPCFNA-N |
| InChICode |
InChI=1S/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37+,43-,44-,45-,46+,47-,48-,49+,50+,51+,52-,53-,57+,58+,59+,60-,61-,62-,74+/m1/s1 |
| SMILES |
CC(/C=C/c1ccccc1)=CC(O)C1CC(=O)NC(CO)C(=O)NC2C[n+]3cc(n(C4OCC(O)C(O)C4O)c3)CC(NC(=O)CCCC(C(=O)[O-])NC(=O)C(O)CNC(=O)C(C(C)c3ccc(Br)cc3)NC(=O)C(C(O)C(N)=O)NC(=O)C(CC(N)=O)NC2=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)N1 |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| - | - | Theonella swinhoei | Ref. |
|
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