input word = C00045375

Metabolite InformationStructural formula
Name Phoriospongin A
(+)-Phoriospongin A
Formula C52H82ClN11O15
Mw 1135.56803874
CAS RN 420086-89-1
C_ID C00045375 ,
InChIKey JKJFLNUKQVXKOI-ORIISUIINA-N
InChICode InChI=1S/C52H82ClN11O15/c1-11-16-33-52(78)79-31(9)44(63-46(72)34(56-25-65)20-26(3)4)38(67)23-40(69)57-29(7)51(77)64(10)37(17-12-2)48(74)61-42(27(5)28(6)53)49(75)60-36(22-39(54)68)47(73)62-43(30(8)66)50(76)59-35(21-32-18-14-13-15-19-32)45(71)55-24-41(70)58-33/h13-15,18-19,25-31,33-38,42-44,66-67H,11-12,16-17,20-24H2,1-10H3,(H2,54,68)(H,55,71)(H,56,65)(H,57,69)(H,58,70)(H,59,76)(H,60,75)(H,61,74)(H,62,73)(H,63,72)/t27-,28+,29-,30-,31-,33-,34-,35+,36-,37-,38-,42-,43-,44+/m1/s1
SMILES CCC[C@@H]1C(=O)NC(C(C)C(C)Cl)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CCC)C(=O)OC(C)C(NC(=O)[C@@H](CC(C)C)NC=O)C(O)CC(=O)N[C@H](C)C(=O)N1C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp
Organism
Kingdom Family Species Reference
--Callyspongia bilamellata Ref.
--Phoriospongia sp. Ref.
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