Summary

IMPPAT Phytochemical identifier: IMPHY000201

Phytochemical name: (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

Synonymous chemical names:
squamosten a

External chemical identifiers:
CID:102153564

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Chemical structure information

SMILES:
CCCCCCCCCC/C=CCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33+,34+,35+,36+/m0/s1

InChIKey:
XHKLAUPULLMCQU-WGNRZNTBSA-N

DeepSMILES:
CCCCCCCCCC/C=CCC[C@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H]CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))O))))O))))))O

Functional groups:
C/C=CC, 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: 2.162

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Chemical structure download