input word = C00016875

Metabolite InformationStructural formula
Name Aureobasidin S1
Formula C59H90N8O12S
Mw 1134.63989113
CAS RN 153954-71-3
C_ID C00016875 ,
InChIKey LWWLFVPYKYLVRJ-UHFFFAOYNA-N
InChICode InChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)/t38-,41-,42-,43-,44+,45-,46-,47-,48+,49-,80+/m0/s1
SMILES C1(=O)N([C@@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H]1CC(C)C)C(C)C)C)CC[S@](=O)C)CCC2)Cc1ccccc1)C)Cc1ccccc1)C(C)C)C)[C@H](CC)C)C(C)(C)O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Asp IPP
Organism
Kingdom Family Species Reference
FungiDothioraceaeAureobasidium pullulans R106 Ref.
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