Structure Database (LMSD)

Common Name
Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12113318
Formula
C29H34O18
Exact Mass
Calculate m/z
670.17452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WDUYBXKVCQBWDD-AQGLRJEBSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-40-12-6-9(4-5-10(12)31)22-27(18(36)14-17(35)24(41-2)20(38)26(42-3)23(14)45-22)47-29-21(39)25(16(34)13(7-30)44-29)46-28-19(37)15(33)11(32)8-43-28/h4-6,11,13,15-16,19,21,25,28-35,37-39H,7-8H2,1-3H3/t11-,13+,15-,16-,19+,21+,25-,28-,29-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCGA0001
PubChem CID
102274273

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.86
Topological Polar Surface Area 281.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.29
Molar Refractivity 159.29

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Created at
-
Updated at
21st Dec 2021