input word = C00015723

Metabolite InformationStructural formula
Name Pacidamycin 4N
Formula C39H45N9O11
Mw 815.32385335
CAS RN 328110-91-4
C_ID C00015723 ,
InChIKey CZFUSRPUOPGWDS-KQLIBXRMNA-N
InChICode InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-/t19-,20-,27-,28-,30+,32-,36+/m0/s1
SMILES [C@@H]1(C(=O)N([C@H]([C@@H](C(=O)N/C=C/2\O[C@H]([C@@H](C2)O)n2ccc(=O)[nH]c2=O)NC(=O)[C@H](C)NC(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)O)C)C)Cc2c(CN1)c(ccc2)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Anthranilate
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces coeruleorubidus NRRL 18370 Ref.
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