Structure Database (LMSD)

O O O OH OH O O
Common Name
Bryacarpene 1
Systematic Name
4,10-Dihydroxy-3,8,9-trimethoxypterocarpene
Synonyms
LM ID
LMPK12070158
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
MICWLBUZXFKDEE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-21-11-5-4-8-15-10(7-24-16(8)13(11)19)9-6-12(22-2)18(23-3)14(20)17(9)25-15/h4-6,19-20H,7H2,1-3H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=C(O)C(OC)=C(OC)C=C4C=3COC=2C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIDWXNS0010
PubChem CID
44257505

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 291.77
Topological Polar Surface Area 90.75
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.06
Molar Refractivity 89.30

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Updated at
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