Structure Database (LMSD)

Common Name
Petalostetin
Systematic Name
Synonyms
LM ID
LMPK12050152
Formula
C19H16O7
Exact Mass
Calculate m/z
356.089605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XTQARNACNLDAEQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O7/c1-21-15-7-11-16(20)12(8-24-17(11)19(23-3)18(15)22-2)10-4-5-13-14(6-10)26-9-25-13/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA4CNS0001
PubChem CID
44257266

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 295.53
Topological Polar Surface Area 80.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 93.81

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Updated at
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