input word = C00057708

Metabolite InformationStructural formula
Name Momordicasaponin II
Formula C76H120O41
Mw 1688.73050334
CAS RN 96552-96-4
C_ID C00057708
InChIKey MBOSQJXNWZRRFQ-GSFHBBRLSA-N
InChICode InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)/t25-,26+,27-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+,62-,63-,64-,65-,66-,67-,68+,69+,72-,73-,74+,75+,76+/m0/s1
SMILES C[C@@]12C[C@@H](O)[C@@]3(C(O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]7[C@H](O)[C@@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](CO)O7)[C@H]5O)=O)CCC(C)(C)C[C@@]3([H])C1=CC[C@]9([H])[C@@]%10(C)CC[C@H](O[C@H]%11[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@@H](C(O)=O)O%11)[C@@](C)(C=O)[C@@]([H])%10CC[C@@]29C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeMomordica cochinchinensis Ref.
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