input word = C00054059

Metabolite InformationStructural formula
Name Agavasaponin E
Formula C62H100O31
Mw 1340.62485648
CAS RN 58546-19-3
C_ID C00054059
InChIKey HYUWBRLXQLHDHD-UHFFFAOYSA-N
InChICode InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3
SMILES CC12C(CC3C2C(C)C4(OCC(C)CC4)O3)C5CCC6CC(OC7C(O)C(O)C(OC8C(O)C(O)C(OC9OC(CO)C(O)C(OC%10OC(C)C(OC%11OC(C)C(O)C(O)C%11O)C(O)C%10O)C9OC%12OCC(O)C(O)C%12O)C(CO)O8)C(CO)O7)CCC6(C)C5CC1=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaeAgave americana Ref.
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