Structure Database (LMSD)

Common Name
Homophytanic acid
Systematic Name
4,8,12,16-tetramethylheptadecanoic acid
Synonyms
LM ID
LMPR0104010038
Formula
C21H42O2
Exact Mass
Calculate m/z
326.31848
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]
Acyclic diterpenoids [PR010401]

String Representations

InChiKey (Click to copy)
ORMFWDWAJNERRN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)
SMILES (Click to copy)
C(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)(=O)O

References

Other Databases

HMDB ID
HMDB0002337
CHEBI ID
166678
PubChem CID
3080668

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 386.8
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.93
Molar Refractivity 100.75

Admin

Created at
-
Updated at
-