input word = C00039665

Metabolite InformationStructural formula
Name Luperoside J
Formula C75H118O39
Mw 1642.72502403
CAS RN 124761-33-7
C_ID C00039665 ,
InChIKey OFLOKIFSWYUTPK-UHFFFAOYNA-N
InChICode InChI=1S/C75H118O39/c1-26-38(81)43(86)48(91)64(102-26)110-55-39(82)27(2)103-67(58(55)112-65-50(93)45(88)53(28(3)104-65)107-63-52(95)54(33(80)24-101-63)108-61-46(89)40(83)31(78)22-99-61)114-69(98)75-18-16-70(4,5)20-30(75)29-10-11-36-71(6)14-13-37(72(7,25-77)35(71)12-15-74(36,9)73(29,8)17-19-75)106-68-59(113-66-49(92)44(87)42(85)34(21-76)105-66)56(51(94)57(111-68)60(96)97)109-62-47(90)41(84)32(79)23-100-62/h10,25-28,30-59,61-68,76,78-95H,11-24H2,1-9H3,(H,96,97)/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-,61+,62-,63+,64-,65+,66+,67+,68-,71-,72-,73+,74+,75+/m0/s1
SMILES C1[C@H]([C@]([C@H]2[C@](C1)([C@H]1[C@@](CC2)([C@]2(C(=CC1)[C@@H]1[C@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)C)C)C)C)(C=O)C)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeLuffa operculata Ref.
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