LIPID MAPS

Structure Database (LMSD)

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Systematic Name

ent-3-oxo,14α,16β,17-trihydroxyatisane

Synonyms

LM ID

LMPR0104150009

Formula

C₂₀H₃₂O₄

Exact Mass

Calculate m/z

336.23006

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Euphorbia antiquorum (#334664)

Magnoliopsida (#3398)

New diterpenoids from the stems of Euphorbia antiquorum growing in Vietnam.,
Nat Prod Res, 2020

Pubmed ID: 32643405

String Representations

InChiKey (Click to copy)

IDEMAPKQEHHDJP-MHMVHWBXSA-N

InChi (Click to copy)

InChI=1S/C20H32O4/c1-17(2)13-4-7-19-10-20(24,11-21)12(9-16(19)23)8-14(19)18(13,3)6-5-15(17)22/h12-14,16,21,23-24H,4-11H2,1-3H3/t12-,13-,14+,16+,18-,19+,20+/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

171120139

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 5

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 333.84

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 3.15

Molar Refractivity 91.67

Admin

Created at

9th Jul 2020

Updated at