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IMPPAT Phytochemical information:
Heptadecyl octadecanoate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY004075
Phytochemical name:
Heptadecyl octadecanoate
Synonymous chemical names:
heptadecyl octadecanoate
External chemical identifiers:
CID:289805
,
ZINC:ZINC000100309732
,
SureChEMBL:SCHEMBL365930
Chemical structure information
SMILES:
CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey:
GWFGDXZQZYMSMJ-UHFFFAOYSA-N
DeepSMILES:
CCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCC
Functional groups:
COC(C)=O
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:
0.105
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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