Structure Database (LMSD)

Common Name
2-Isoprenylemodin
Systematic Name
Synonyms
LM ID
LMPK13040010
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
WQTDARJAYXTHNU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
SMILES (Click to copy)
C12C=C(C(C/C=C(\C)/C)=C(O)C=1C(=O)C1=C(C=C(C=C1O)C)C2=O)O

Other Databases

KEGG ID
C10360
CHEBI ID
1177
PubChem CID
442750

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 315.87
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.40
Molar Refractivity 92.62

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Updated at
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