input word = C00015630

Metabolite InformationStructural formula
Name Heptaibin
Formula C76H118N16O19
Mw 1558.87591571
CAS RN 291311-47-2
C_ID C00015630 ,
InChIKey OESVNVWXOTVKHT-ORJWQESFNA-N
InChICode InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50-,51+,52-,53-,56-/m0/s1
SMILES c1(C[C@H](NC(=O)C(NC(=O)[C@@H]2C[C@H](CN2C(=O)C(NC(=O)[C@@H](NC(=O)[C@H]2N(C[C@@H](C2)O)C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C)C(C)C)CCC(=O)N)(C)C)O)(C)C)CO)ccccc1
Start Substs in Alk. Biosynthesis (Prediction) L-Ala L-Asp L-Phe L-His
Organism
Kingdom Family Species Reference
FungiIncertae sedisEmericellopsis sp. BAUA8289 Ref.
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