Summary

IMPPAT Phytochemical identifier: IMPHY009540

Phytochemical name: 24-Ethylcholesta-7,22,25-trienol

Synonymous chemical names:
24-ethylcholesta-7,22,25-trienol

External chemical identifiers:
CID:129637539

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Chemical structure information

SMILES:
CCC(C(=CO)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C29H46O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h10-11,13,19-20,22-23,25-27,30H,6-9,12,14-18H2,1-5H3/t20-,22?,23?,25-,26+,27+,28+,29-/m1/s1

InChIKey:
FFKCOJDDCCXUGK-QJPZQYOGSA-N

DeepSMILES:
CCCC=CO))C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C

Functional groups:
CC(C)=CO, CC=C(C)C, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.575

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Chemical structure download