Structure Database (LMSD)

Common Name
Carthamone
Systematic Name
Synonyms
LM ID
LMPK12120410
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
SBAFZBVZGFUKPK-ZZXKWVIFSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+
SMILES (Click to copy)
C1(O)=CC(=O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(OC2OC(CO)C(O)C(O)C2O)C1=O

Other Databases

HMDB ID
HMDB0037377
METABOLOMICS ID
FL1CQUGS0001
PubChem CID
12305281

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 396.81
Topological Polar Surface Area 193.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 0.36
Molar Refractivity 107.80

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Updated at
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