Structure Database (LMSD)

Common Name
alpha,alpha-dimethylallylcyclolobin
Systematic Name
Synonyms
LM ID
LMPK12080008
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MJNMCRGAYOIQTB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-5-21(2,3)16-10-15(20(25-4)19(24)18(16)23)13-8-12-6-7-14(22)9-17(12)26-11-13/h5-7,9-10,13,22-24H,1,8,11H2,2-4H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3=CC(C(C)(C=C)C)=C(O)C(O)=C3OC)COC=2C=1

Other Databases

CHEBI ID
196316
METABOLOMICS ID
FLIC1LNI0002
PubChem CID
21676181

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 338.45
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.28
Molar Refractivity 100.08

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Updated at
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