Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000806

Phytochemical name: 6-Pentatriacontanone

Synonymous chemical names:
6- pentatria contanone, pentatriacontan-6-one, 6-pentatriacontanone

External chemical identifiers:
CID:CID_129687427

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC

InChI:
InChI=1S/C35H70O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-35(36)33-31-6-4-2/h3-34H2,1-2H3

InChIKey:
SVCXYYKEVJJKMX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCC

Functional groups:
CC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.227

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Chemical structure download