Structure Database (LMSD)

Common Name
Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]
Systematic Name
Synonyms
LM ID
LMPK12113319
Formula
C35H44O23
Exact Mass
Calculate m/z
832.227346
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)
ZHVDHQATSYKXHK-NSPLUHAZSA-N
InChi (Click to copy)
InChI=1S/C35H44O23/c1-49-13-6-10(4-5-11(13)37)27-32(21(43)16-20(42)29(50-2)25(47)31(51-3)28(16)56-27)58-35-26(48)30(57-34-23(45)17(39)12(38)8-52-34)19(41)15(55-35)9-53-33-24(46)22(44)18(40)14(7-36)54-33/h4-6,12,14-15,17-19,22-24,26,30,33-42,44-48H,7-9H2,1-3H3/t12-,14+,15+,17-,18-,19-,22-,23+,24+,26+,30-,33+,34-,35-/m0/s1
SMILES (Click to copy)
C12C(OC)=C(O)C(OC)=C(O)C=1C(=O)C(O[C@H]1[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)[C@@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O1)=C(C1C=CC(O)=C(OC)C=1)O2

Other Databases

METABOLOMICS ID
FL5FGCGA0002
PubChem CID
44260058

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 688.25
Topological Polar Surface Area 362.25
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 1.83
Molar Refractivity 194.97

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Created at
-
Updated at
2nd Jan 2022