Summary

IMPPAT Phytochemical identifier: IMPHY003933

Phytochemical name: beta-Sitosteryl palmitate

Synonymous chemical names:
beta sitosterol palmitate, beta sitosteryl palmitate, beta-sitosterol palmitate, beta-sitosterol-palmitate, beta-sitosteryl palmitate, sitosteryl palmitate, β-sitosterol palmitate, β-sitosterolpalmitate

External chemical identifiers:
CID:9852570, ZINC:ZINC000095918683, FDASRS:LEB596GYDL, SureChEMBL:SCHEMBL4739259, MolPort-035-706-294

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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)CC)C)C)C1)C

InChI:
InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChIKey:
IWTJDVBNIUPPPB-FPNUYMRSSA-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))CC)))))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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 1.743

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Chemical structure download