LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Sebiferumnin K

Systematic Name

ent-2,13-dihydroxy-atis-1,16(17)-dien-3,14-dione

Synonyms

LM ID

LMPR0104150010

Formula

C₂₀H₂₆O₄

Exact Mass

Calculate m/z

330.18311

Status

Active

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)

HHBVERULRFFHAG-IZIVTLEVSA-N

InChi (Click to copy)

InChI=1S/C20H26O4/c1-10-8-20-6-5-13-18(2,3)16(23)12(21)9-19(13,4)14(20)7-11(10)15(22)17(20)24/h9,11,13-15,21-22H,1,5-8H2,2-4H3/t11-,13+,14-,15+,19+,20-/m0/s1

SMILES (Click to copy)

C1(=O)C(O)=C[C@@]2(C)[C@]3([H])C[C@@H]4[C@@H](O)C(=O)[C@]3(CC4=C)CC[C@]2([H])[C@@]1(C)C

Other Databases

PubChem CID

171121096

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 5

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 325.92

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.25

Molar Refractivity 89.64

Admin

Created at

9th Jul 2020

Updated at