Summary

IMPPAT Phytochemical identifier: IMPHY007622

Phytochemical name: Amyrin,beta

Synonymous chemical names:
amyrin,beta

External chemical identifiers:
CID:225687

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Chemical structure information

SMILES:
OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C)C)C.CC1CCC2(C(C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C

InChI:
InChI=1S/2C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8;1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3;9,21-24,31H,10-19H2,1-8H3

InChIKey:
KLPLVBZXFRYHBV-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C)))))))))C)))))C.CCCCCCC6C))C=CCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C

Functional groups:
CC=C(C)C, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.039

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Chemical structure download