LIPID MAPS

Structure Database (LMSD)

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Common Name

Aurantio-obtusin

Systematic Name

1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione

Synonyms

LM ID

LMPK13040027

Formula

C₁₇H₁₄O₇

Exact Mass

Calculate m/z

330.073955

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Senna tora (#362788)

Magnoliopsida (#3398)

Anthraquinones from the seeds of Cassia tora with inhibitory activity on protein glycation and aldose reductase.,
Biol Pharm Bull, 2007

Pubmed ID: 17978503

String Representations

InChiKey (Click to copy)

RNXZPKOEJUFJON-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3

SMILES (Click to copy)

C12C(OC)=C(O)C(C)=CC=1C(=O)C1=C(C(O)=C(OC)C(O)=C1)C2=O

Other Databases

KEGG ID

C17670

CHEBI ID

37386

PubChem CID

155011

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 3

Aromatic Rings 2

Rotatable Bonds 2

Van der Waals Molecular Volume 284.19

Topological Polar Surface Area 113.29

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 7

logP 1.90

Molar Refractivity 82.58

Admin

Created at

19th Apr 2021

Updated at