| 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 |
n1([C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O)c2C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC[C@H](C(=O)N[C@H](CCCC(=O)N3)C(=O)[O-])O)[C@H](C)c3ccc(cc3)Br)[C@@H](O)C(=O)N)CC(=O)N)C[n+](c1)c2)CO)[C@@H](O)/C=C(\C)/C=C/c1ccccc1)Cc1ccccc1)CO)[C@@H](O)C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| - | - | Theonella swinhoei | Ref. |
|
|
zoom in
| Organism | Theonella swinhoei |
|---|
| Reference | Bowley,J.Org.Chem.,59,(1994),4849 |
|---|
|
