LIPID MAPS

Structure Database (LMSD)

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Common Name

Lamioside

Systematic Name

Synonyms

LM ID

LMPR0102070018

Formula

C₁₈H₂₈O₁₁

Exact Mass

Calculate m/z

420.163165

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lamium amplexicaule (#53160)

Magnoliopsida (#3398)

Iridoids—II : Lamioside from Lamium amplessicaule,
Tetrahedron, 1967

DOI: 10.1016/S0040-4020(01)92569-4

String Representations

InChiKey (Click to copy)

KPUSIQDGYABESP-CJHMEAONSA-N

InChi (Click to copy)

InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1

SMILES (Click to copy)

C(=O)(O[C@@]1(C)C[C@@H](O)[C@]2(O)C(C)=CO[C@@H](O[C@H]3[C@H](O)[C@H]([C@H](O)[C@H](O3)CO)O)[C@@]21[H])C

Other Databases

KEGG ID

C11645

CHEBI ID

6365

PubChem CID

443328

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 3

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 374.29

Topological Polar Surface Area 179.51

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 11

logP 0.36

Molar Refractivity 97.81

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Created at

Updated at

7th Mar 2024