Structure Database (LMSD)

O OH
Common Name
2E-Phytenic acid
Systematic Name
3,7,11,15-tetramethyl-2E-hexadecenoic acid
Synonyms
LM ID
LMPR0104010024
Formula
C20H38O2
Exact Mass
Calculate m/z
310.28718
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)
WDWBNNBRPVEEOD-XDJHFCHBSA-N
InChi (Click to copy)
InChI=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+
SMILES (Click to copy)
C(/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)(=O)O

References

Other Databases

CHEBI ID
180284
PubChem CID
5312330
PlantFA ID
10922

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.46
Molar Refractivity 96.11

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Created at
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Updated at
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