Structure Database (LMSD)

Common Name
Melilotocarpan B
Systematic Name
Synonyms
LM ID
LMPK12070077
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
QDFJNOVWEADTGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3
SMILES (Click to copy)
C1(OC)=C(O)C2OCC3C4C=CC(O)=CC=4OC3C=2C=C1

Other Databases

HMDB ID
HMDB0029527
CHEBI ID
172519
METABOLOMICS ID
FLID3ANS0006
PubChem CID
44257459

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 242.23
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.00
Molar Refractivity 74.86

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