Structure Database (LMSD)

Common Name
12a-Hydroxyisomillettone
Systematic Name
Synonyms
LM ID
LMPK12060038
Formula
C22H18O7
Exact Mass
Calculate m/z
394.105255
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)
ZHVWUSXXZNSTGY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O7/c1-10(2)15-5-12-14(28-15)4-3-11-20(12)29-19-8-25-16-7-18-17(26-9-27-18)6-13(16)22(19,24)21(11)23/h3-4,6-7,15,19,24H,1,5,8-9H2,2H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C5OCOC5=C4)C3(O)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIFHXNF0006
PubChem CID
44257410

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 333.61
Topological Polar Surface Area 93.80
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.38
Molar Refractivity 101.59

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Updated at
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