Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017894

Phytochemical name: 2-(2-Methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

Synonymous chemical names:
2-(2-Methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

External chemical identifiers:
CID:CID_85170279

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Chemical structure information

SMILES:
OCC1OC(OC(C(=O)O)(CC(=O)O)CC(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)

InChIKey:
RLSITCAUHUNHRO-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCC=O)O))CC=O)O)))CCC)C)))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP-Likeness score: 1.755

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Chemical structure download