Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000095

Phytochemical name: Farnesol

Synonymous chemical names:
(e, e)-farnesol, (e,e)-farnesol, (E,E)-Farnesol, Farnesol, trans-, trans-farnesol, (e, e )-farnesol, (e)(e)-farnesol, (e, e)-farnesolh, Farnesol,(EE)-, farnesol, trans-trans-farnesol, trans, trans-farnesol, trans farnesol, farnesol*, (e)-farnesol, farnesol , (E,E)-farnesol, Farnesol, e,e-farnesol, farnesol+, trans,trans-farnesol, trans,trans-Farnesol, (e, e) -farnesol

External chemical identifiers:
CID:CID_445070, ChEMBL:CHEMBL25308, ChEBI:CHEBI:16619, ZINC:ZINC000001532860, FDASRS:X23PI60R17, SureChEMBL:SCHEMBL58068, MolPort-001-769-747

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Chemical structure information

SMILES:
OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C

InChI:
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

InChIKey:
CRDAMVZIKSXKFV-YFVJMOTDSA-N

DeepSMILES:
OC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS088104, MSBNK-RIKEN-PR100374, MSBNK-RIKEN-PR100824, MSBNK-RIKEN_ReSpect-PS088101, MSBNK-RIKEN_ReSpect-PS088102, MSBNK-RIKEN_ReSpect-PS088103

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Farnesane sesquiterpenoids

NP-Likeness score: 2.191

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT