Structure Database (LMSD)

Systematic Name
ent-3α-acetoxy-16β,17,18-trihydroxyatisane
Synonyms
LM ID
LMPR0104150007
Formula
C22H36O5
Exact Mass
Calculate m/z
380.256275
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

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)
OUSPOFFCBMUVKE-CGGIHEHQSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-14(25)27-18-6-7-19(2)16(20(18,3)12-23)5-9-21-8-4-15(10-17(19)21)22(26,11-21)13-24/h15-18,23-24,26H,4-13H2,1-3H3/t15-,16-,17-,18-,19+,20+,21+,22-/m0/s1
SMILES (Click to copy)
[C@H]1(OC(=O)C)CC[C@@]2(C)[C@]3([H])C[C@@H]4CC[C@]3(C[C@]4(O)CO)CC[C@]2([H])[C@@]1(C)CO

Other Databases

PubChem CID
171120138

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 377.23
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.80
Molar Refractivity 102.73

Admin

Created at
9th Jul 2020
Updated at
12th Feb 2021