Summary

IMPPAT Phytochemical identifier: IMPHY004638

Phytochemical name: Vitamin A palmitate

Synonymous chemical names:
retinol palmitate, vitamin a palmitate

External chemical identifiers:
CID:5280531, ChEMBL:CHEMBL1675, ChEBI:17616, ZINC:ZINC000008214494, FDASRS:1D1K0N0VVC, SureChEMBL:SCHEMBL41649, MolPort-003-666-488

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

InChIKey:
VYGQUTWHTHXGQB-FFHKNEKCSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OC/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.489

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Chemical structure download