input word = C00040044

Metabolite InformationStructural formula
Name Polydiscamide B
Formula C75H109N18O21S
Mw 1629.77353841
CAS RN 1005109-64-7
C_ID C00040044 ,
InChIKey OLCQVEPKUJTFHC-WUWVBYPNNA-N
InChICode InChI=1S/C75H109BrN18O21S/c1-11-75(8,9)60(91-64(102)48(31-38(2)3)84-67(105)54-20-15-29-93(54)70(108)50(86-61(99)40(6)82-37-95)32-42-22-24-44(76)25-23-42)69(107)85-49(33-43-35-81-46-18-13-12-17-45(43)46)63(101)83-47(19-14-28-80-74(78)79)62(100)88-52(36-116(112,113)114)65(103)90-59-41(7)115-73(111)51(34-57(97)98)87-68(106)55-21-16-30-94(55)72(110)58(39(4)5)89-66(104)53(26-27-56(77)96)92(10)71(59)109/h12-13,17-18,22-25,35,37-41,47-55,58-60,81H,11,14-16,19-21,26-34,36H2,1-10H3,(H2,77,96)(H,82,95)(H,83,101)(H,84,105)(H,85,107)(H,86,99)(H,87,106)(H,88,100)(H,89,104)(H,90,103)(H,91,102)(H,97,98)(H4,78,79,80)(H,112,113,114)/t40-,41-,47+,48-,49-,50+,51-,52-,53+,54+,55+,58-,59+,60-/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)CC(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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