Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003045

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

Synonymous chemical names:
annonin xiv

External chemical identifiers:
CID:CID_102056182

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Chemical structure information

SMILES:
CCCCCCCCCC[C@@H]([C@H]1CC([C@@H](O1)[C@@H]1O[C@H](CC1O)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O

InChI:
InChI=1S/C37H66O8/c1-3-4-5-6-7-13-16-19-22-29(38)33-25-31(40)35(44-33)36-32(41)26-34(45-36)30(39)23-20-17-14-11-9-8-10-12-15-18-21-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29-,30+,31?,32?,33+,34+,35+,36+/m0/s1

InChIKey:
DOHLFOVCRSOEOJ-LWZUVYFPSA-N

DeepSMILES:
CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]O[C@H]CC5O)))[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=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: 1.622

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Chemical structure download