Structure Database (LMSD)

Common Name
Hoslunddiol
Systematic Name
Synonyms
LM ID
LMPK12110140
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Hoslundia opposita (#204228)
Magnoliopsida (#3398)
Oppositin and 5-O-methylhoslundin, pyrone-substituted flavonoids of Hoslundia opposita,
Phytochemistry, 1993

String Representations

InChiKey (Click to copy)
URTJMLCOGKHVDK-PVYVRIBNSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3/t11-,14+,17-,21-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1

Other Databases

METABOLOMICS ID
FL3FA9CS0003
PubChem CID
15726098

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.43
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.50
Molar Refractivity 107.70

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Created at
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Updated at
12th Apr 2022