Summary

IMPPAT Phytochemical identifier: IMPHY008644

Phytochemical name: 1-Isoferulyl-3-pentacosanoyl glycerol

Synonymous chemical names:
1-isoferulyl-3-pentacosanoyl glycerol, 1-isoferulyl-3-pentacosanoylglycerol, glycerol-1-isoferulyl-3-pentacosanoyl

External chemical identifiers:
CID:129845809

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC/C=C/c1ccc(c(c1)O)OC)O

InChI:
InChI=1S/C38H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-38(41)44-33-35(39)32-43-30-25-26-34-28-29-37(42-2)36(40)31-34/h25-26,28-29,31,35,39-40H,3-24,27,30,32-33H2,1-2H3/b26-25+

InChIKey:
ZERTUMFMRHOKBO-OCEACIFDSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCOC/C=C/cccccc6)O))OC)))))))))))O

Functional groups:
CO, COC, COC(C)=O, c/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP-Likeness score: 0.568

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Chemical structure download