Structure Database (LMSD)

Common Name
3D,7D,11D-Phytanic acid
Systematic Name
3R,7R,11R,15-tetramethylhexadecanoic acid
Synonyms
LM ID
LMPR0104010036
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
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]
Acyclic diterpenoids [PR010401]

String Representations

InChiKey (Click to copy)
RLCKHJSFHOZMDR-GUDVDZBRSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1
SMILES (Click to copy)
OC(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O

Other Databases

HMDB ID
HMDB0000417
CHEBI ID
172542
PubChem CID
10380830

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.54
Molar Refractivity 96.14

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Created at
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Updated at
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