input word = C00054060

Metabolite InformationStructural formula
Name Agavasaponin H
Formula C68H112O37
Mw 1520.6882446
CAS RN 58546-21-7
C_ID C00054060
InChIKey IMDVEXVWVKJLBU-UHFFFAOYSA-N
InChICode InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
SMILES CC12C(CC3C2C(C)C(CCC(C)COC4C(O)C(O)C(O)C(CO)O4)(O)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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