input word = C00039666

Metabolite InformationStructural formula
Name Luperoside K
Formula C70H110O36
Mw 1526.67767991
CAS RN 124792-11-6
C_ID C00039666 ,
InChIKey CVTCXZFLADPFGM-UHFFFAOYNA-N
InChICode InChI=1S/C70H110O36/c1-24-36(76)41(81)46(86)59(95-24)102-51-37(77)25(2)96-62(54(51)104-60-48(88)43(83)50(26(3)97-60)100-57-44(84)38(78)29(73)21-93-57)106-64(92)70-17-16-65(4,5)18-28(70)27-10-11-33-66(6)14-13-35(67(7,23-72)32(66)12-15-68(33,8)69(27,9)19-34(70)75)99-63-55(105-61-47(87)42(82)40(80)31(20-71)98-61)52(49(89)53(103-63)56(90)91)101-58-45(85)39(79)30(74)22-94-58/h10,23-26,28-55,57-63,71,73-89H,11-22H2,1-9H3,(H,90,91)/t24-,25+,26-,28-,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+,57-,58+,59-,60+,61-,62-,63+,66+,67+,68-,69+,70+/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@@]([C@H](C2)O)(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)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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OrganismLuffa operculata
ReferenceTan,Phytochem.,52,(1999),153