input word = C00016645

Metabolite InformationStructural formula
Name Pneumocandin D0
Formula C50H80N8O18
Mw 1080.55905781
CAS RN 144087-99-0
C_ID C00016645 ,
InChIKey QDHVQAJPCGRBRI-UHFFFAOYNA-N
InChICode InChI=1S/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24-,25-,26-,29-,30-,31-,32-,33+,34+,37-,38+,39-,40-,41+,42-,43-,46-/m0/s1
SMILES CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(O)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys
Organism
Kingdom Family Species Reference
--Zalerion arboricola ATCC 20957 Ref.
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