Summary

IMPPAT Phytochemical identifier: IMPHY014634

Phytochemical name: 24-Methylcholesta-5,22-dienol

Synonymous chemical names:
24-methylcholesta-5,22-dienol

External chemical identifiers:
CID:129650912

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Chemical structure information

SMILES:
OCC(C(C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C)C)C

InChI:
InChI=1S/C28H46O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h9-11,19-21,23-26,29H,6-8,12-18H2,1-5H3/t19?,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey:
VLWMWRUVVUBMRS-VIAXKJMFSA-N

DeepSMILES:
OCCCC=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)))))))))))))))))C))))C))C

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

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 2.739

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Chemical structure download