Structure Database (LMSD)

Common Name
Mirabijalone A
Systematic Name
Synonyms
LM ID
LMPK12060082
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
Status
Active
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
Mirabilis himalaica (#482968)
Magnoliopsida (#3398)
Himalaflavone A-E, five new flavonoids from Oxybaphus himalaicus.,
Nat Prod Res, 2020
Pubmed ID: 32476473

String Representations

InChiKey (Click to copy)
QJXFVFPOYZLTLU-FKWGRNQDSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-8-14(21)13-16(9(2)15(8)24-3)26-12-7-25-17-10(5-4-6-11(17)20)19(12,23)18(13)22/h4-6,12,20-21,23H,7H2,1-3H3/t12?,19-/m1/s1
SMILES (Click to copy)
C1(OC)C(C)=C2OC3COC4=C(O)C=CC=C4[C@]3(O)C(=O)C2=C(O)C=1C

Other Databases

PubChem CID
171120582

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 309.07
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 2.52
Molar Refractivity 91.38

Admin

Created at
2nd Jun 2020
Updated at
10th Feb 2021