LIPID MAPS

Structure Database (LMSD)

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Common Name

Chalconaringenin 2'-rhamnosyl-(1->4)-xyloside

Systematic Name

Synonyms

LM ID

LMPK12120252

Formula

C₂₆H₃₀O₁₃

Exact Mass

Calculate m/z

550.168645

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LEHJVTGYXXQXJI-QQYUGMHASA-N

InChi (Click to copy)

InChI=1S/C26H30O13/c1-11-20(31)22(33)24(35)26(37-11)39-18-10-36-25(23(34)21(18)32)38-17-9-14(28)8-16(30)19(17)15(29)7-4-12-2-5-13(27)6-3-12/h2-9,11,18,20-28,30-35H,10H2,1H3/b7-4+/t11-,18+,20-,21-,22+,23+,24+,25-,26-/m0/s1

SMILES (Click to copy)

C1(O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)CO2)C=1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID

FL1CAAGS0006

PubChem CID

42607604

Calculated Physicochemical Properties

Heavy Atoms 39

Rings 4

Aromatic Rings 2

Rotatable Bonds 7

Van der Waals Molecular Volume 480.27

Topological Polar Surface Area 219.97

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 13

logP 2.23

Molar Refractivity 135.95

Admin

Created at

Updated at

1st Oct 2021