Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014246

Phytochemical name: 1,16-Hexadecanediol

Synonymous chemical names:
1,16-hexadecanediol

External chemical identifiers:
CID:CID_82184, ChEMBL:CHEMBL448715, ZINC:ZINC000004521552, SureChEMBL:SCHEMBL318857, MolPort-003-927-213

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Chemical structure information

SMILES:
OCCCCCCCCCCCCCCCCO

InChI:
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

InChIKey:
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCCCCCCCCCCCO

Functional groups:
CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS074606, MSBNK-RIKEN_ReSpect-PS074605, MSBNK-RIKEN_ReSpect-PS074604, MSBNK-RIKEN_ReSpect-PS074602, MSBNK-RIKEN_ReSpect-PS074601, MSBNK-RIKEN_ReSpect-PS074603

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 0.344

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Chemical structure download