LIPID MAPS

Structure Database (LMSD)

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Common Name

Phyllane C

Systematic Name

Synonyms

LM ID

LMPR0104100005

Formula

C₂₀H₂₆O₃

Exact Mass

Calculate m/z

314.188195

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Cicca acida (#260718)

Magnoliopsida (#3398)

A new diterpenoid from the leaves of Phyllanthus acidus.,
Nat Prod Res, 2020

Pubmed ID: 32643407

String Representations

InChiKey (Click to copy)

BVMUWDQYNICOIK-FPNZGKMQSA-N

InChi (Click to copy)

InChI=1S/C20H26O3/c1-6-13-12(2)14(21)11-16-19(5)9-8-17(22)18(3,4)15(19)7-10-20(13,16)23/h1,11,15,17,22-23H,7-10H2,2-5H3/t15?,17-,19-,20+/m1/s1

SMILES (Click to copy)

C1C[C@@H](O)C(C)(C)C2CC[C@]3(O)C(C#C)=C(C)C(=O)C=C3[C@]12C

Other Databases

PubChem CID

171120983

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 3

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 330.65

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 3.35

Molar Refractivity 90.45

Admin

Created at

9th Jul 2020

Updated at