Structure Database (LMSD)

Common Name
(+)-18-Hydroxy-7,16-sacculatadiene-11,12-dial
Systematic Name
Synonyms
LM ID
LMPR0104500002
Status
Active
Exact Mass
Calculate m/z
318.219495
Formula
C20H30O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Sacculatane diterpenoids [PR010450]

String Representations

InChiKey (Click to copy)
NLSLPFHXVAAAEH-QVBKECMHSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3/b9-5+/t16-,17-,19+,20+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@]2([H])[C@@](C/C=C/C(O)(C)C)(C)C1

References

Other Databases

CHEBI ID
185546
PubChem CID
42608266

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 345.65
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.15
Molar Refractivity 92.44

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Created at
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Updated at
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