LIPID MAPS

Structure Database (LMSD)

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Common Name

Polystachin

Systematic Name

(9S)-9-[(1R)-1,2-bis(Acetyloxy)-2-methylpropyl]-8,9-dihydro-5-methoxy-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one

Synonyms

LM ID

LMPK12110185

Formula

C₂₆H₂₆O₈

Exact Mass

Calculate m/z

466.162771

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Tephrosia (#47097)

Magnoliopsida (#3398)

Flavonoids from Tephrosia. Part X The structure of polystachin,
S. Afr. J. Chem., 1978

DOI: 10.10520/AJA03794350_759

String Representations

InChiKey (Click to copy)

IOELSRBWPWTRTK-SMFUYQKNSA-N

InChi (Click to copy)

InChI=1S/C26H26O8/c1-14(27)32-25(26(3,4)34-15(2)28)17-13-31-21-12-20(30-5)23-18(29)11-19(33-24(23)22(17)21)16-9-7-6-8-10-16/h6-12,17,25H,13H2,1-5H3/t17-,25?/m1/s1

SMILES (Click to copy)

C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]([H])(C(C(C)(OC(C)=O)C)OC(C)=O)COC=1C=C2OC

Other Databases

METABOLOMICS ID

FL3FA9NP0008

PubChem CID

44257645

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings 3

Rotatable Bonds 8

Van der Waals Molecular Volume 420.14

Topological Polar Surface Area 103.34

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 8

logP 5.98

Molar Refractivity 125.73

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Created at

Updated at

14th Jul 2026