LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Sebiferumnin L

Systematic Name

ent-2,15-dihydroxy-atis-1,16-ene-2,14-dione

Synonyms

LM ID

LMPR0104150011

Formula

C₂₀H₂₈O₄

Exact Mass

Calculate m/z

332.19876

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Triadica sebifera (#139772)

Magnoliopsida (#3398)

Two new ent-atisane diterpenes from Sapium sebiferum.,
J Asian Nat Prod Res, 2020

Pubmed ID: 31552756

String Representations

InChiKey (Click to copy)

ZFHYMONQRAXFJF-XCBBIKKWSA-N

InChi (Click to copy)

InChI=1S/C20H28O4/c1-10-11-7-14-19(4)9-12(21)17(24)18(2,3)13(19)5-6-20(14,16(10)23)15(22)8-11/h11,13-14,16-17,23-24H,1,5-9H2,2-4H3/t11-,13-,14+,16+,17-,19-,20+/m1/s1

SMILES (Click to copy)

[C@@H]1(O)C(=O)C[C@@]2(C)[C@]3([H])C[C@@H]4CC(=O)[C@]3([C@@H](O)C4=C)CC[C@]2([H])[C@@]1(C)C

Other Databases

PubChem CID

171121097

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 5

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 328.56

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 2.85

Molar Refractivity 90.07

Admin

Created at

9th Jul 2020

Updated at