Summary

IMPPAT Phytochemical identifier: IMPHY016824

Phytochemical name: 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)-

Synonymous chemical names:
phytyl acetate

External chemical identifiers:
CID:637195, ChEMBL:CHEMBL3356397, ZINC:ZINC000005758645, FDASRS:5YJX2M386O, SureChEMBL:SCHEMBL4990812, MolPort-039-337-879

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Chemical structure information

SMILES:
C[C@@H](CCC/C(=C/COC(=O)C)/C)CCC[C@@H](CCCC(C)C)C

InChI:
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1

InChIKey:
JIGCTXHIECXYRJ-ILWBRPEASA-N

DeepSMILES:
C[C@@H]CCC/C=C/COC=O)C)))))/C)))))CCC[C@@H]CCCCC)C)))))C

Functional groups:
C/C=C(/C)C, COC(C)=O

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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: 1.409

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Chemical structure download