Structure Database (LMSD)

Common Name
Isoglabrachromene
Systematic Name
Synonyms
LM ID
LMPK12140561
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VKZPFWQDJJZRFN-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-22(2)7-6-13-17(28-22)10-19(24-3)20-14(23)9-16(27-21(13)20)12-4-5-15-18(8-12)26-11-25-15/h4-8,10,16H,9,11H2,1-3H3/t16-/m0/s1
SMILES (Click to copy)
C1C2OC(C)(C)C=CC=2C2O[C@H](C3C=CC4OCOC=4C=3)CC(=O)C=2C=1OC

Other Databases

METABOLOMICS ID
FL2FBCNP0001
PubChem CID
42608067

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 337.18
Topological Polar Surface Area 71.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.60
Molar Refractivity 102.13

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Updated at
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