Structure Database (LMSD)

Common Name
Coatline B
Systematic Name
Synonyms
LM ID
LMPK12120567
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131865
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)
LNVWGAALAQOWHF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-7-14-18(29)19(30)20(31)21(32-14)15-11(24)4-2-9(17(15)28)16(27)13(26)6-8-1-3-10(23)12(25)5-8/h1-5,13-14,18-26,28-31H,6-7H2
SMILES (Click to copy)
C1(O)=CC=C(C(=O)C(O)CC2C=CC(O)=C(O)C=2)C(O)=C1C1OC(CO)C(O)C(O)C1O

Other Databases

METABOLOMICS ID
FL1DHXCS0002
PubChem CID
42607720

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 391.19
Topological Polar Surface Area 210.44
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 11
logP 0.53
Molar Refractivity 109.35

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Updated at
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