LIPID MAPS

Structure Database (LMSD)

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Common Name

Dichotosin

Systematic Name

Synonyms

LM ID

LMPK12020272

Formula

C₂₃H₂₈O₉

Exact Mass

Calculate m/z

448.173335

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MPDDNOZYQCUCDA-MYFLWUJOSA-N

InChi (Click to copy)

InChI=1S/C23H28O9/c1-28-13-5-3-12(4-6-13)16-8-7-15-17(30-16)9-14(29-2)10-18(15)31-23-22(27)21(26)20(25)19(11-24)32-23/h3-6,9-10,16,19-27H,7-8,11H2,1-2H3/t16-,19+,20+,21-,22+,23+/m0/s1

SMILES (Click to copy)

C1(OC)C=C2O[C@H](C3C=CC(OC)=CC=3)CCC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID

FL6FCBGS0001

PubChem CID

44257198

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 2

Rotatable Bonds 6

Van der Waals Molecular Volume 398.49

Topological Polar Surface Area 131.21

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 9

logP 2.67

Molar Refractivity 115.12

Admin

Created at

Updated at

18th Oct 2021