Structure Database (LMSD)

Systematic Name
ent-3-oxo,14α,16β,17-trihydroxyatisane
Synonyms
LM ID
LMPR0104150009
Status
Active
Exact Mass
Calculate m/z
336.23006
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

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
9th Jul 2020