input word = C00049622

Metabolite InformationStructural formula
Name Aurantoside B
Formula C35H44Cl2N2O15
Mw 802.21187417
CAS RN 137895-71-7
C_ID C00049622 ,
InChIKey YZIOORMSEXDTKB-MSAYDVDQNA-N
InChICode InChI=1S/C35H44Cl2N2O15/c1-16(36)12-18(37)10-8-6-4-3-5-7-9-11-20(40)24-26(44)19(13-23(38)42)39(32(24)49)33-31(27(45)21(41)14-50-33)54-34-30(48)28(46)22(15-51-34)53-35-29(47)25(43)17(2)52-35/h3-12,17,19,21-22,25,27-31,33-35,40-41,43,45-48H,13-15H2,1-2H3,(H2,38,42)/b4-3+,7-5+,8-6+,11-9+,16-12-,18-10-,24-20+/t17-,19+,21+,22-,25+,27+,28+,29-,30+,31-,33-,34+,35+/m1/s1
SMILES C/C(Cl)=C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1/C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2OC2OCC(OC3OC(C)C(O)C3O)C(O)C2O)C1=O
Start Substs in Alk. Biosynthesis (Prediction) L-Arg L-Asp
Organism
Kingdom Family Species Reference
--Siliquariaspongia japonica Ref.
--Theonella swinhoei Ref.
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