Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003048

Phytochemical name: 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal

Synonymous chemical names:
Squamostanal A, squamostanal a

External chemical identifiers:
CID:CID_10902491

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Chemical structure information

SMILES:
O=CCCCCCCCCCCCCC1=C[C@@H](OC1=O)C

InChI:
InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1

InChIKey:
CWCAGZXBGYHWNE-INIZCTEOSA-N

DeepSMILES:
O=CCCCCCCCCCCCCC=C[C@@H]OC5=O)))C

Functional groups:
CC=O, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 2.266

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Chemical structure download