input word = C00030213

Metabolite InformationStructural formula
Name Erythrodiol 3-O-palmitate
Formula C46H80O3
Mw 680.61074642
CAS RN 19833-13-7
C_ID C00030213 ,
InChIKey IASWBPPOMIXEDC-QECWNONJNA-N
InChICode InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-24-23-38-44(7)27-25-35-36-33-41(2,3)29-31-46(36,34-47)32-30-43(35,6)37(44)26-28-45(38,8)42(39,4)5/h25,36-39,47H,9-24,26-34H2,1-8H3/t36-,37-,38+,39-,43+,44-,45+,46+/m0/s1
SMILES C1[C@@H](C([C@]2([C@H](C1)[C@@]1([C@@H](CC2)[C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)CO)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana lutea Ref.
PlantaeSapotaceaeMadhuca longifolia Ref.
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OrganismGentiana lutea
ReferenceAndo,J.Nat.Med.,61,(2007),269