Structure Database (LMSD)

Common Name
3'-O-methylbatatasin III
Systematic Name
Synonyms
LM ID
LMPK13090040
Formula
C16H18O3
Exact Mass
Calculate m/z
258.125595
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
FDJURJXPMJANDW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3
SMILES (Click to copy)
C1=C(OC)C=C(CCC2=CC(OC)=CC=C2)C=C1O

Other Databases

KEGG ID
C10271
CHEBI ID
137813
PubChem CID
442711

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 249.37
Topological Polar Surface Area 38.69
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.19
Molar Refractivity 75.06

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Updated at
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