input word = C00030631

Metabolite InformationStructural formula
Name Lancemaside D
(-)-Lancemaside D
Formula C53H84O23
Mw 1088.54033899
CAS RN 1039450-79-7
C_ID C00030631 ,
InChIKey SIVLPOCXZDTMCP-HLICQQSZNA-N
InChICode InChI=1S/C53H84O23/c1-21-30(57)32(59)36(63)43(70-21)75-41-39(73-44-37(64)33(60)31(58)25(19-54)71-44)24(55)20-69-46(41)76-47(68)53-16-15-48(2,3)17-23(53)22-9-10-27-50(6)13-12-29(72-45-38(65)34(61)35(62)40(74-45)42(66)67)49(4,5)26(50)11-14-51(27,7)52(22,8)18-28(53)56/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,43-,44-,45+,46+,50-,51+,52+,53+/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]1OC[C@H]([C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCampanulaceae/LobeliaceaeCodonopsis lanceolata Ref.
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