input word = C00016729

Metabolite InformationStructural formula
Name N-Carboxydaunorubicin methyl ester
NSC 143113
Rubomycin H
Formula C29H31NO12
Mw 585.18462546
CAS RN 38942-79-9
C_ID C00016729 ,
InChIKey UREDLESXYCYDOH-UHFFFAOYNA-N
InChICode InChI=1S/C29H31NO12/c1-11-23(32)15(30-28(37)40-4)8-18(41-11)42-17-10-29(38,12(2)31)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(39-3)19(13)26(22)35/h5-7,11,15,17-18,23,32,34,36,38H,8-10H2,1-4H3,(H,30,37)/t11-,15-,17-,18+,23+,29-/m0/s1
SMILES C1[C@@](Cc2c([C@H]1O[C@@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)NC(=O)OC)c(c1c(c2O)C(=O)c2c(C1=O)c(ccc2)OC)O)(C(=O)C)O
Start Substs in Alk. Biosynthesis (Prediction) Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces coeruleorubidus Ref.
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