input word = C00017142

Metabolite InformationStructural formula
Name Aureobasidin I
Antibiotic R 106VIII
Formula C60H92N8O11
Mw 1100.68855584
CAS RN 127785-69-7
C_ID C00017142 ,
InChIKey TXPKSEBYLYJCPU-YEPZOZQGNA-N
InChICode InChI=1S/C60H92N8O11/c1-17-39(10)49-58(76)66(15)48(38(8)9)53(71)63-44(33-40-25-20-18-21-26-40)54(72)64(13)46(34-41-27-22-19-23-28-41)57(75)68-30-24-29-45(68)51(69)61-42(31-35(2)3)55(73)65(14)47(37(6)7)52(70)62-43(32-36(4)5)56(74)67(16)50(59(77)79-49)60(11,12)78/h18-23,25-28,35-39,42-50,78H,17,24,29-34H2,1-16H3,(H,61,69)(H,62,70)(H,63,71)/t39-,42+,43-,44-,45-,46-,47-,48+,49+,50+/m0/s1
SMILES N1C(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@@H]1CC(C)C)C)C(C)(C)O)[C@@H](C)CC)C)C(C)C)Cc1ccccc1)C)Cc1ccccc1)CCC2)CC(C)C)C)C(C)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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