Structure Database (LMSD)

Common Name
Sarothranol
Systematic Name
Synonyms
LM ID
LMPK12112727
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
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/

String Representations

InChiKey (Click to copy)
PKBDGQRRPFRWSU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(OC)=C(C3C=C(O)C(O)=CC=3)OC=1C=2

Other Databases

CHEBI ID
187647
METABOLOMICS ID
FL5FDCNP0001
PubChem CID
9977173

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 327.49
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.96
Molar Refractivity 103.83

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Updated at
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