Structure Database (LMSD)

Common Name
Stemonacetal
Systematic Name
Synonyms
LM ID
LMPK12060078
Formula
C21H20O8
Exact Mass
Calculate m/z
400.11582
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KLMKGDIYOORAED-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O8/c1-5-27-21-20-17(11-8-14(25-3)15(26-4)9-13(11)29-21)19(23)18-12(22)6-10(24-2)7-16(18)28-20/h6-9,21-22H,5H2,1-4H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C3C4=C(OC(OCC)C=3OC=2C=1)C=C(OC)C(OC)=C4

Other Databases

METABOLOMICS ID
FLIFWYNS0003
PubChem CID
44257426

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 338.92
Topological Polar Surface Area 98.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 4.80
Molar Refractivity 104.83

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Updated at
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