Summary

IMPPAT Phytochemical identifier: IMPHY004942

Phytochemical name: Hexacosyl (E)-ferulate

Synonymous chemical names:
hexacosyl ferulate, hexacosyl-ferulate, hexacosylferulate

External chemical identifiers:
CID:5318033, ZINC:ZINC000085508101, MolPort-023-298-977

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O

InChI:
InChI=1S/C36H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-40-36(38)30-28-33-27-29-34(37)35(32-33)39-2/h27-30,32,37H,3-26,31H2,1-2H3/b30-28+

InChIKey:
LMNZEDXMWAJKBB-SJCQXOIGSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O

Functional groups:
c/C=C/C(=O)OC, 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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP-Likeness score: 0.38

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Chemical structure download