Structure Database (LMSD)

OH O OH O OH O HO HO OH HO HO O
Common Name
Bractein
Systematic Name
Synonyms
LM ID
LMPK12130042
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
CNLUHMGCIFZWFM-LNCSSOGTSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/t14-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(O)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1AAGGS0001
PubChem CID
42607773

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 384.98
Topological Polar Surface Area 210.74
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 1.02
Molar Refractivity 109.92

Admin

Created at
-
Updated at
13th Oct 2021