Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006166

Phytochemical name: Cholesteryl palmitate

Synonymous chemical names:
cholesteryl palmitate

External chemical identifiers:
CID:CID_246520, ChEBI:CHEBI:3663, ZINC:ZINC000008234393, FDASRS:ZR4D53AD57, SureChEMBL:SCHEMBL295637, MolPort-003-893-546

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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](CCCC(C)C)C)C)C1)C

InChI:
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

InChIKey:
BBJQPKLGPMQWBU-JADYGXMDSA-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]CCCCC)C)))))C))))))C))))))))C6))C

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

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N102818_9EE2, MSBNK-Antwerp_Univ-METOX_N102819_CC60, MSBNK-Antwerp_Univ-METOX_N102816_2347

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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

NP-Likeness score: 1.597

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Chemical structure download