Structure Database (LMSD)

Common Name
Apiocarpin
Systematic Name
Synonyms
LM ID
LMPK12070092
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]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CCQYTBSOADZYAG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-9(2)15-6-12-17(24-15)7-14(22)18-19(12)23-8-13-11-4-3-10(21)5-16(11)25-20(13)18/h3-5,7,13,15,20-22H,1,6,8H2,2H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OCC3C4=CC=C(O)C=C4OC3C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIDAANF0001
PubChem CID
44257466

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 296.43
Topological Polar Surface Area 74.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.16
Molar Refractivity 91.75

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Updated at
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