LIPID MAPS

Structure Database (LMSD)

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Common Name

15-hydroxydeltoidin A

Systematic Name

Synonyms

LM ID

LMPR0103090038

Formula

C₁₉H₂₆O₆

Exact Mass

Calculate m/z

350.17294

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HIWQHRYAEHHJEB-ONCVQVOVSA-N

InChi (Click to copy)

InChI=1S/C19H26O6/c1-4-12(3)18(22)23-14-8-11(2)6-5-7-19(10-20)17(25-19)16-13(14)9-15(21)24-16/h4,6,13-14,16-17,20H,5,7-10H2,1-3H3/b11-6+,12-4-/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)CO

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

171118791

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 3

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 342.36

Topological Polar Surface Area 87.43

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 6

logP 3.49

Molar Refractivity 92.13

Admin

Created at

2nd Oct 2020

Updated at