Summary

IMPPAT Phytochemical identifier: IMPHY014134

Phytochemical name: Acidissiminin

Synonymous chemical names:
acidissimin

External chemical identifiers:
CID:6442730, ChEBI:176282

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)CC=C(C)C

InChI:
InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+

InChIKey:
AKRJIIVORCSJLA-LAWMERGMSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, COC(C)=O, cC(=O)NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP-Likeness score: 0.426

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Chemical structure download