input word = C00018693

Metabolite InformationStructural formula
Name Quinomycin B
Formula C53H68N12O12S2
Mw 1128.45210719
CAS RN 13602-52-3
C_ID C00018693 ,
InChIKey RDXUWMJKBKETFO-UHFFFAOYNA-N
InChICode InChI=1S/C53H68N12O12S2/c1-12-27(3)40-51(74)76-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)77-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-79-53(42)78-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)/t27-,28-,29-,30+,37-,38-,39-,40-,41+,42+,53+/m1/s1
SMILES CCC(C)C1C(=O)OCC(NC(=O)c2cnc3ccccc3n2)C(=O)NC(C)C(=O)N(C)C2C(=O)N(C)C(C(C)CC)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C(CSC2SC)C(=O)N1C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces No. 732 Ref.
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