Structure Database (LMSD)

Common Name
Cryptocaryone
Systematic Name
Synonyms
LM ID
LMPK12120411
Formula
Exact Mass
Calculate m/z
282.08921
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)
PTLQMLWEJRHXDU-MOZFJGCWSA-N
InChi (Click to copy)
InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m1/s1
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(/O)=C1/C(=O)C=C[C@H]2OC(C[C@@H]/12)=O

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 268.72
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.87
Molar Refractivity 77.78

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Updated at
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