input word = C00059541

Metabolite InformationStructural formula
Name Malonylginsenoside Ra3
Formula C62H102O30
Mw 1326.64559192
CAS RN 1268481-62-4
C_ID C00059541
InChIKey SABMMBQQLJBUGT-HXVAASPGSA-N
InChICode InChI=1S/C62H102O30/c1-25(2)10-9-14-62(8,92-56-49(80)45(76)42(73)32(88-56)24-84-54-50(81)51(43(74)30(21-64)85-54)90-53-47(78)39(70)28(66)22-83-53)26-11-16-61(7)38(26)27(65)18-34-59(5)15-13-35(58(3,4)33(59)12-17-60(34,61)6)89-57-52(46(77)40(71)29(20-63)86-57)91-55-48(79)44(75)41(72)31(87-55)23-82-37(69)19-36(67)68/h10,26-35,38-57,63-66,70-81H,9,11-24H2,1-8H3,(H,67,68)/t26-,27+,28+,29+,30+,31+,32+,33-,34+,35-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56-,57-,59-,60+,61+,62-/m0/s1
SMILES CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C(C)(C)C3CCC12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax ginseng Ref.
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