Summary

IMPPAT Phytochemical identifier: IMPHY005112

Phytochemical name: Annomonicin

Synonymous chemical names:
annomonicin

External chemical identifiers:
CID:21674082, ChEMBL:CHEMBL451655

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O

InChI:
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-20-31(39)33-21-22-34(43-33)32(40)25-30(38)17-14-13-16-28(36)18-15-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26?,28?,29?,30?,31-,32-,33-,34-/m0/s1

InChIKey:
XSUSTMTXAXHLDT-VMKMKWRQSA-N

DeepSMILES:
CCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCC=CCOC5=O)))C)))))O)))))O))))))O)))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCCC1

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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: 1.997

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Chemical structure download