Structure Database (LMSD)

Common Name
Kempene 1
Systematic Name
7,9-kempadiene-2α,13α-diol
Synonyms
LM ID
LMPR0104400004
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
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]
Trinervitane and kempane diterpenoids [PR010440]

String Representations

InChiKey (Click to copy)
WOKPPKKFNCMWGJ-WBRVHCQUSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-11-5-6-14-12(2)9-16(21)15-10-17(22)19(3)8-7-13(11)18(19)20(14,15)4/h5,7,12,14-18,21-22H,6,8-10H2,1-4H3/t12-,14-,15+,16+,17+,18-,19-,20+/m1/s1
SMILES (Click to copy)
[C@]12(C)CC=C3C(C)=CC[C@@]4([H])[C@](C)([C@@]13[H])[C@]([H])([C@@H](O)C[C@H]4C)C[C@@H]2O

Other Databases

PubChem CID
42608255

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 317.42
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.27
Molar Refractivity 89.19

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Created at
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Updated at
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