Structure Database (LMSD)

Common Name
Bryacarpene 5
Systematic Name
3,9,10-Trimethoxypterocarpene
Synonyms
LM ID
LMPK12070152
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
NQKNGQMKVPLTTJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-19-10-4-5-12-15(8-10)22-9-13-11-6-7-14(20-2)18(21-3)17(11)23-16(12)13/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=C(OC)C(OC)=CC=C4C=3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDWXNS0004
PubChem CID
44257499

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 274.19
Topological Polar Surface Area 50.29
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.65
Molar Refractivity 85.97

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