Structure Database (LMSD)

Common Name
Orotinin
Systematic Name
Synonyms
LM ID
LMPK12140119
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
WHHZACYYTYNGSW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3
SMILES (Click to copy)
C12C=CC(C)(C)OC1=C(C/C=C(\C)/C)C1OC(C3C(O)=CC=CC=3O)CC(=O)C=1C=2O

Other Databases

METABOLOMICS ID
FL2FA8NP0002
PubChem CID
21721831

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 398.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.49
Molar Refractivity 117.58

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Updated at
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