Structure Database (LMSD)

Common Name
Coatline A
Systematic Name
Synonyms
LM ID
LMPK12120566
Formula
Exact Mass
Calculate m/z
436.13695
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CSATWRZOLKGPRW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-8-14-18(28)19(29)20(30)21(31-14)15-12(24)6-5-11(17(15)27)16(26)13(25)7-9-1-3-10(23)4-2-9/h1-6,13-14,18-25,27-30H,7-8H2
SMILES (Click to copy)
C1(O)=CC=C(C(=O)C(O)CC2C=CC(O)=CC=2)C(O)=C1C1OC(CO)C(O)C(O)C1O

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 382.40
Topological Polar Surface Area 190.21
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 10
logP 0.82
Molar Refractivity 107.69

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Updated at
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