Structure Database (LMSD)

Common Name
Marein
Systematic Name
Synonyms
LM ID
LMPK12120156
Status
Active
Exact Mass
Calculate m/z
450.116215
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XGEYXJDOVMEJNG-DAFODLJHSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coreopsis tinctoria (#41554)
Magnoliopsida (#3398)
Anthochlor Pigments of Coreopsis tinctoria,
J. Am. Chem. Soc., 1957

Other Databases

Wikipedia
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 388.55
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.30
Molar Refractivity 110.35

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Created at
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Updated at
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