Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002976

Phytochemical name: Epoxymurin B

Synonymous chemical names:
Epomuricenin A, epomuricenin a, epoxymurin b, Epoxymurin B

External chemical identifiers:
CID:CID_131752983

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Chemical structure information

SMILES:
CCCCCCCCCCCCC1OC1CC/C=C\CCCCCCCCCCCCC1=CC(OC1=O)C

InChI:
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-

InChIKey:
PTXDXCCEDUBSJA-ATJXCDBQSA-N

DeepSMILES:
CCCCCCCCCCCCCOC3CC/C=C\CCCCCCCCCCCCC=CCOC5=O)))C

Functional groups:
CC1=CCOC1=O, CC1OC1C, C/C=C\C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCC=CCCC1CO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCCCCC1CO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCCCCC1CC1

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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: 1.699

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Chemical structure download