Summary

IMPPAT Phytochemical identifier: IMPHY014260

Phytochemical name: Campesteryl palmitate

Synonymous chemical names:
campesterol palmitate

External chemical identifiers:
CID:13747841, ZINC:ZINC000153366230, FDASRS:3H3RLE97D6, SureChEMBL:SCHEMBL4735294

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C

InChI:
InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

InChIKey:
BHGYUIZFHKUJAB-ZBGFAQEVSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C

Functional groups:
CC(=O)OC, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 1.716

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Chemical structure download