Structure Database (LMSD)

HO OH O O
Common Name
Erybraedin C
Systematic Name
(6aR,11aR)-3,9-Dihydroxy-4,8-diprenylpterocarpan
Synonyms
LM ID
LMPK12070043
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
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)
SAXBNTXROWQAKX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OCC3C4C=C(C/C=C(\C)/C)C(O)=CC=4OC3C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLID1CNI0004
PubChem CID
11581938

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 383.86
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.01
Molar Refractivity 114.58

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Updated at
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