Structure Database (LMSD)

Common Name
Haplanthin
Systematic Name
Synonyms
LM ID
LMPK12140106
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
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)
MSNZOIOBTIHJTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC4C(O)C(O)C(O)C(CO)O4)=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
166611
METABOLOMICS ID
FL2FA8GS0001
PubChem CID
42607841

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 387.34
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.00
Molar Refractivity 110.86

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Updated at
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