Structure Database (LMSD)

Common Name
Sigmoidin A
Systematic Name
Synonyms
LM ID
LMPK12140398
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
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)
BVHLNRAYBCPKOY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(C/C=C(\C)/C)=C(O)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FACNI0004
PubChem CID
4303225

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.23
Molar Refractivity 118.13

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Updated at
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