input word = C00040045

Metabolite InformationStructural formula
Name Polydiscamide C
(+)-Polydiscamide C
Formula C74H107BrN18O21S
Mw 1694.67622624
CAS RN 1005109-67-0
C_ID C00040045 ,
InChIKey YNHITCSQSRKQHK-KEIQMROGNA-N
InChICode InChI=1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57-,58+,59-/m1/s1
SMILES [C@H]1(C(=O)N([C@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@@H](C(=O)O[C@@H]1C)CC(=O)O)CCC2)C(C)C)CCC(=O)N)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)[C@H](NC=O)C)C(C)C)C(C)(C)CC)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro
Organism
Kingdom Family Species Reference
AnimaliaIrciniidaeIrcinia sp. Ref.
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