Structure database (LMSD)

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LM IDLMPR0104010023
Common Name2E-Phytenoic acid
Systematic Name3,7R,11R,15-tetramethyl-2E-hexadecenoic acid
Synonyms3,7,11,15-tetramethyl-2-Hexadecenoic acid; δ2-Phytenic acid; Phytenic acid;
Phytenoic acid
Exact Mass
310.2872 (neutral)    Calculate m/z:
FormulaC20H38O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)12314226
InChIKeyWDWBNNBRPVEEOD-PFXVRADUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-
18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m1/s1
SMILESC/C(/CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C\C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
366.86Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.46Molar
Refractivity
96.11    
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