Summary

IMPPAT Phytochemical identifier: IMPHY006755

Phytochemical name: 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

Synonymous chemical names:
isoannoreticuin

External chemical identifiers:
CID:44584477, ChEMBL:CHEMBL451459

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(CCCCC1CC(C(=O)O1)CC(=O)C)O)O)O

InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28?,29?,30?,31-,32-,33-,34-/m0/s1

InChIKey:
FGLYVGRJXTUDRE-LVBQAKHDSA-N

DeepSMILES:
CCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCCC=O)O5))CC=O)C))))))))))O)))))))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CCCCCCCCCCCC2CCCO2)O1

Scaffold Graph/Node level:
OC1CCC(CCCCCCCCCCCC2CCCO2)O1

Scaffold Graph level:
CC1CCC(CCCCCCCCCCCC2CCCC2)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: 1.577

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Chemical structure download