input word = C00057707

Metabolite InformationStructural formula
Name Momordicasaponin I
Formula C76H120O40
Mw 1672.73558872
CAS RN 96552-95-3
C_ID C00057707
InChIKey ITTILXNWLDHOGR-IELVHIQMSA-N
InChICode InChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)/t26-,27+,28-,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@@]12CC[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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