input word = C00049623

Metabolite InformationStructural formula
Name Aurantoside D
Formula C37H46Cl2N2O15
Mw 828.22752424
CAS RN 233608-94-1
C_ID C00049623 ,
InChIKey XRAUHYGMMDKCCH-OGGVSKDYNA-N
InChICode InChI=1S/C37H46Cl2N2O15/c1-18(38)11-10-13-20(39)12-8-6-4-3-5-7-9-14-22(42)26-28(46)21(15-25(40)44)41(34(26)51)35-33(29(47)23(43)16-52-35)56-36-32(50)30(48)24(17-53-36)55-37-31(49)27(45)19(2)54-37/h3-14,19,21,23-24,27,29-33,35-37,42-43,45,47-50H,15-17H2,1-2H3,(H2,40,44)/b4-3+,7-5+,8-6+,13-10+,14-9+,18-11-,20-12-,26-22-/t19-,21+,23+,24-,27+,29+,30-,31+,32+,33+,35+,36+,37+/m1/s1
SMILES C/C(Cl)=C/C=C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1C(=O)[C@H](CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)C1=O
Start Substs in Alk. Biosynthesis (Prediction) L-Arg L-Asp
Organism
Kingdom Family Species Reference
--Siliquariaspongia japonica Ref.
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