Structure Database (LMSD)

Common Name
Erybraedin B
Systematic Name
(6aR,11aR)-3-Hydroxy-4-prenyl-6'',6''-dimethylpyrano[2'',3'':9,10]pterocarpan
Synonyms
LM ID
LMPK12070027
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
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)
XDRMVDDOBVPELW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OCC3C4C=CC5OC(C)(C)C=CC=5C=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLID1ANP0008
PubChem CID
44257439

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 371.50
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.27
Molar Refractivity 114.03

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Updated at
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