Summary

IMPPAT Phytochemical identifier: IMPHY012861

Phytochemical name: alpha-Irigermanal

Synonymous chemical names:
irigermanal,alpha-

External chemical identifiers:
CID:5477835

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Chemical structure information

SMILES:
OCCCC1/C(=C(/C=O)C)/CCC(C1(C)CC/C=C(/CCC1C(=CCC(C1(C)C)C)C)C)(C)O

InChI:
InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+

InChIKey:
GJYZRMAFYKGFKM-FLUGPJFHSA-N

DeepSMILES:
OCCCC/C=C/C=O))C))/CCCC6C)CC/C=C/CCCC=CCCC6C)C))C))))C)))))C))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(CCC=CCCC2C=CCCC2)C1

Scaffold Graph/Node level:
CC1CCCC(CCCCCCC2CCCCC2)C1

Scaffold Graph level:
CC1CCCC(CCCCCCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Polypodane triterpenoids

NP-Likeness score: 3.247

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Chemical structure download