input word = C00017988

Metabolite InformationStructural formula
Name Emerimicin III
Formula C76H118N16O19
Mw 1558.87591571
CAS RN 52931-42-7
C_ID C00017988 ,
InChIKey XGVDUVYDSSWAQF-UHFFFAOYNA-N
InChICode InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1
SMILES N([C@@](C)(CC)C(=O)N1C[C@H](C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)O)C(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]1C[C@H](CN1C(=O)C(NC(=O)C(NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C)Cc1ccccc1)C)CC(C)C)(C)C)(C)C)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-Phe L-His
Organism
Kingdom Family Species Reference
FungiIncertae sedisEmericellopsis microspora strain 333 Ref.
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