LIPID MAPS

Structure Database (LMSD)

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Common Name

Lophachinin A

Systematic Name

Synonyms

LM ID

LMPR0104050017

Formula

C₂₀H₂₈O₅

Exact Mass

Calculate m/z

348.193675

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

BTGIXAFEEBRKKR-IVJAHPGJSA-N

InChi (Click to copy)

InChI=1S/C20H28O5/c1-11(2)19-7-8-20(25-24-19)12(10-19)13(21)9-14-17(3)6-5-15(18(14,20)4)23-16(17)22/h10-11,13-15,21H,5-9H2,1-4H3/t13-,14+,15+,17-,18-,19-,20+/m1/s1

SMILES (Click to copy)

[C@@]12([H])C[C@@H](O)C3=C[C@@]4(OO[C@]3(CC4)[C@@]1(C)[C@H]1OC(=O)[C@]2(C)CC1)C(C)C

Other Databases

PubChem CID

171120467

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 7

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 323.83

Topological Polar Surface Area 71.20

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 4.06

Molar Refractivity 91.28

Admin

Created at

21st Aug 2020

Updated at