LIPID MAPS

Structure Database (LMSD)

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Common Name

Deltoidin A

Systematic Name

Synonyms

LM ID

LMPR0103090037

Formula

C₁₉H₂₆O₅

Exact Mass

Calculate m/z

334.178025

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

CODMUMKJOKJZTO-DMXBOIKWSA-N

InChi (Click to copy)

InChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1

SMILES (Click to copy)

C1CC[C@]2(O[C@H]2[C@H]2OC(=O)C[C@@H]2[C@H](OC(=O)/C(/C)=C\C)CC=1C)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ageratina (#102749)

Magnoliopsida (#3398)

A new germacranolide from Ageratina vernalis.,
Nat Prod Res, 2020

Pubmed ID: 32998543

Other Databases

PubChem CID

171120023

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 3

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 333.57

Topological Polar Surface Area 67.20

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 5

logP 4.23

Molar Refractivity 90.23

Admin

Created at

2nd Oct 2020

Updated at