Structure Database (LMSD)

O OH H H
Common Name
Magdalenic acid
Systematic Name
Synonyms
LM ID
LMPR0104210001
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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