Structure Database (LMSD)

Common Name
Sorgoleone
Systematic Name
2-hydroxy-5-methoxy-3-(8Z,11Z,14Z-pentadecatrien-1-yl)-1,4-benzoquinone
Synonyms
LM ID
LMPK15050001
Status
Active
Exact Mass
Calculate m/z
358.21441
Formula
C22H30O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl hydroquinones and derivatives [PK1505]

String Representations

InChiKey (Click to copy)
FGWRUVXUQWGLOX-AFJQJTPPSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
SMILES (Click to copy)
C1(=O)C=C(OC)C(=O)C(CCCCCCC/C=C\C/C=C\CC=C)=C1O

References

Other Databases

CHEBI ID
61117
PubChem CID
6475682

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.29
Molar Refractivity 104.79

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Created at
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Updated at
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