Structure Database (LMSD)

Common Name
Helicallenal
Systematic Name
Synonyms
LM ID
LMPR0104020001
Formula
C20H30O
Exact Mass
Calculate m/z
286.229665
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]
Prenylbisabolane and cyclophytane diterpenoids [PR010402]

String Representations

InChiKey (Click to copy)
SOXVEHBWUOFNNT-NFZAWOQKSA-N
InChi (Click to copy)
InChI=1S/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3/b16-8+,18-9+,19-10+
SMILES (Click to copy)
C1CC(/C(/C)=C/C/C=C(\C)/CC/C=C(\C)/C=O)CCC=1C

Other Databases

CHEBI ID
193445
PubChem CID
42608207

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 337.79
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.94
Molar Refractivity 92.28

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Updated at
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