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 C1[C@@H]([C@@H]([C@H]([C@@H](O1)N1[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\Cl)/C=C(\Cl)/C)\O)/C1=O)CC(=O)N)O[C@H]1[C@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](O1)C)O)O)O)O)O)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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