Summary

IMPPAT Phytochemical identifier: IMPHY008578

Phytochemical name: 4-[3,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Synonymous chemical names:
narumicin i

External chemical identifiers:
CID:5057078

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Chemical structure information

SMILES:
CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCC(CCC1=CC(OC1=O)C)O)O)O

InChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

InChIKey:
SXPGOPRMCQROGB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C))))))O)))))))))))O))))))))))O

Functional groups:
CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1

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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: 1.834

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Chemical structure download