Structure Database (LMSD)

Common Name
Magdalenic acid
Systematic Name
Synonyms
LM ID
LMPR0104210001
Status
Active
Exact Mass
Calculate m/z
302.22458
Formula
C20H30O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Eunicellane and asbestinane diterpenoids [PR010421]

String Representations

InChiKey (Click to copy)
WFSJUNZXGBJBSF-FDIPDKTDSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-13(2)17-10-8-15(4)18-11-9-16(20(21)22)7-5-6-14(3)12-19(17)18/h7,12-13,17-19H,4-6,8-11H2,1-3H3,(H,21,22)/b14-12+,16-7+/t17-,18-,19-/m1/s1
SMILES (Click to copy)
C1C(=C)[C@@]2([H])CCC(C(=O)O)=CCCC(C)=C[C@]2([H])[C@@H](C(C)C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vellozia (#16383)
Magnoliopsida (#3398)
Diterpenoids,
Nat Prod Rep, 1999

Other Databases

PubChem CID
42608229

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 336.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.37
Molar Refractivity 91.63

Admin

Created at
-
Updated at
27th May 2021