Structure Database (LMSD)

Common Name
Methylhildgardtol A
Systematic Name
Synonyms
LM ID
LMPK12020159
Formula
C22H24O4
Exact Mass
Calculate m/z
352.16746
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KCRBILJKGXMJLI-WFTITGEASA-N
InChi (Click to copy)
InChI=1S/C22H24O4/c1-13(2)16-10-15-18(25-16)12-20(24-4)21-19(23-3)11-17(26-22(15)21)14-8-6-5-7-9-14/h5-9,12,16-17,19H,1,10-11H2,2-4H3/t16?,17-,19+/m0/s1
SMILES (Click to copy)
C12OC(C(=C)C)CC=1C1O[C@H](C3C=CC=CC=3)C[C@@H](OC)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FL64A9NF0002
PubChem CID
21676329

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 334.60
Topological Polar Surface Area 41.06
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.07
Molar Refractivity 100.62

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Updated at
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