Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000476

Phytochemical name: Phytol

Synonymous chemical names:
( e)-phytol, trans-phytol, Phytol, (e)-phytol, phytol, phytol,, trans phytol, phytol*

External chemical identifiers:
CID:CID_5280435, ChEMBL:CHEMBL1644111, ChEBI:CHEBI:17327, ZINC:ZINC000003861087, FDASRS:MZQ4XE15TP, SureChEMBL:SCHEMBL22783, MolPort-019-992-228

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Chemical structure information

SMILES:
OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C

InChI:
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

InChIKey:
BOTWFXYSPFMFNR-PYDDKJGSSA-N

DeepSMILES:
OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C

Functional groups:
CO, C/C=C(/C)C

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS064104, MSBNK-RIKEN_ReSpect-PS064103, MSBNK-RIKEN_ReSpect-PS064105, MSBNK-RIKEN_ReSpect-PS064101, MSBNK-RIKEN_ReSpect-PS009706, MSBNK-RIKEN_ReSpect-PS064102, MSBNK-RIKEN_ReSpect-PS009705, MSBNK-RIKEN_ReSpect-PS009703, MSBNK-RIKEN_ReSpect-PS009702, MSBNK-RIKEN_ReSpect-PS009701, MSBNK-RIKEN-PR100055, MSBNK-RIKEN-PR010114, MSBNK-RIKEN_ReSpect-PS009704

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Phytane diterpenoids

NP-Likeness score: 1.532

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Chemical structure download