LIPID MAPS

Structure Database (LMSD)

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Common Name

Diospyrin

Systematic Name

Synonyms

LM ID

LMPK12020205

Formula

C₂₁H₂₄O₁₃

Exact Mass

Calculate m/z

484.121695

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/

String Representations

InChiKey (Click to copy)

XCZZWPJIGBONJX-GZCCFOTLSA-N

InChi (Click to copy)

InChI=1S/C21H24O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15-31H,5H2/t12-,15-,16?,17+,18-,19?,20?,21+/m1/s1

SMILES (Click to copy)

C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)C=2C(O)=C1

Other Databases

METABOLOMICS ID

FL6DAGGS0001

PubChem CID

44257157

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings 2

Rotatable Bonds 4

Van der Waals Molecular Volume 399.05

Topological Polar Surface Area 234.13

Hydrogen Bond Donors 10

Hydrogen Bond Acceptors 13

logP 0.57

Molar Refractivity 111.74

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Created at

Updated at

15th Oct 2021