Structure Database (LMSD)

OH O O
Common Name
Lanugone A
Systematic Name
Synonyms
LM ID
LMPR0104060002
Formula
C20H26O3
Exact Mass
Calculate m/z
314.188195
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]
Cycloaibetiane and Abeoabietaine diterpenoids [PR010406]

String Representations

InChiKey (Click to copy)
CASURZYJSMDOEQ-CBTMWXCYSA-N
InChi (Click to copy)
InChI=1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3/t13?,14?,17?,20-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C(=O)C(O)C(CC=C)C(=O)C=3C=CC2C(C)(C)C1

References

Other Databases

CHEBI ID
187052
PubChem CID
42608210

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 330.65
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.68
Molar Refractivity 90.23

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Created at
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Updated at
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