input word = C00003633

Metabolite InformationStructural formula
Name Ouabain
Formula C29H44O12
Mw 584.28327687
CAS RN 630-60-4
C_ID C00003633 ,
InChIKey LPMXVESGRSUGHW-XIWFDWHXNA-N
InChICode InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23-,24-,25+,26+,27-,28+,29-/m0/s1
SMILES C1[C@@H](C[C@@]2([C@]([C@@H]1O)([C@@H]1[C@@H](CC2)[C@@]2([C@](C[C@H]1O)([C@H](CC2)C1=CC(=O)OC1)C)O)CO)O)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeAcokanthera ouabaio Ref.
PlantaeApocynaceaeStrophanthus gratus Ref.
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