Structure Database (LMSD)

Common Name
Batatasin IV
Systematic Name
Synonyms
LM ID
LMPK13090032
Formula
C15H16O3
Exact Mass
Calculate m/z
244.109945
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)
IUMFLNFLJUUODE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
SMILES (Click to copy)
C1=C(OC)C=C(CCC2=C(O)C=CC=C2)C=C1O

Other Databases

KEGG ID
C10247
HMDB ID
HMDB0032641
CHEBI ID
2997
PubChem CID
181271
PDB ID
8KW

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 232.07
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.89
Molar Refractivity 70.17

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Updated at
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