LIPID MAPS

Structure Database (LMSD)

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Common Name

Lophachinin D

Systematic Name

1S,hydroxy, 7-oxo-dehydroabietic acid

Synonyms

LM ID

LMPR0104050015

Formula

C₂₀H₂₆O₄

Exact Mass

Calculate m/z

330.18311

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QMDOGLPMINAFHW-RAUXBKROSA-N

InChi (Click to copy)

InChI=1S/C20H26O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,16-17,22H,7-8,10H2,1-4H3,(H,23,24)/t16-,17-,19+,20+/m0/s1

SMILES (Click to copy)

[C@@]12([H])CC(=O)C3C=C(C=CC=3[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(=O)O)C(C)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lophanthus (#980636)

Magnoliopsida (#3398)

Lophachinins A-E, abietane diterpenes from a Mongolian traditional herbal medicine Lophanthus chinensis.,
Fitoterapia, 2020

Pubmed ID: 32763363

Other Databases

PubChem CID

171120470

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 3

Aromatic Rings 1

Rotatable Bonds 2

Van der Waals Molecular Volume 328.54

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.80

Molar Refractivity 91.82

Admin

Created at

21st Aug 2020

Updated at