Structure Database (LMSD)

Common Name
Didymocalyxin B
Systematic Name
Synonyms
LM ID
LMPK12120331
Formula
C28H22O7
Exact Mass
Calculate m/z
470.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SYJASFPLLHXQRX-VZZMMMTHSA-N
InChi (Click to copy)
InChI=1S/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,29,31H,1-2H3/b15-13+,16-14+,21-19+
SMILES (Click to copy)
C1(O)C(C(/C=C/C2C=CC=CC=2)=O)=C2OC(=O)/C(=C(\C=C\C3C=CC=CC=3)/O)/C2=C(OC)C=1OC

Other Databases

METABOLOMICS ID
FL1CE9NC0001
PubChem CID
54711079

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 435.39
Topological Polar Surface Area 104.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.21
Molar Refractivity 131.68

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Updated at
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