Structure Database (LMSD)

Common Name
Dalbinol
Systematic Name
Synonyms
LM ID
LMPK12060040
Formula
C23H22O8
Exact Mass
Calculate m/z
426.13147
Status
Curated
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)
MYQAATJJIDGOMQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3
SMILES (Click to copy)
C12OC(C(CO)=C)CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C3(O)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIFHXNF0008
PubChem CID
44257412

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 372.06
Topological Polar Surface Area 109.89
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 2.92
Molar Refractivity 110.48

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Updated at
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