Structure Database (LMSD)

Common Name
(-)-Cassaic acid
Systematic Name
Synonyms
LM ID
LMPR0104090001
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Status
Active
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]
Cassane and vouacapane diterpenoids [PR010409]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erythrophleum (#53876)
Magnoliopsida (#3398)
The structure of cassaic acid,
Tetrahedron Letts, 1959

String Representations

InChiKey (Click to copy)
YIEVFZIFSUHCIY-ZJQIDMIFSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13-,15-,16-,18-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(O)CC[C@]2(C)[C@@]3([H])CC/C(=C/C(=O)O)/[C@H](C)[C@]3([H])C(=O)C[C@@]2([H])C1(C)C

Other Databases

PubChem CID
42608212

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 344.72
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.72
Molar Refractivity 91.85

Admin

Created at
-
Updated at
18th Nov 2020