Structure Database (LMSD)

Common Name
Laricitrin 3,5'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112473
Formula
C28H32O18
Exact Mass
Calculate m/z
656.15887
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
BFXKRZMRMYMPJH-GNDQXLCUSA-N
InChi (Click to copy)
InChI=1S/C28H32O18/c1-41-12-2-8(3-13(17(12)33)43-27-23(39)21(37)18(34)14(6-29)44-27)25-26(20(36)16-10(32)4-9(31)5-11(16)42-25)46-28-24(40)22(38)19(35)15(7-30)45-28/h2-5,14-15,18-19,21-24,27-35,37-40H,6-7H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)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
FL5FAHGL0003
PubChem CID
101138855

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.56
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.28
Molar Refractivity 154.46

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Created at
-
Updated at
1st Dec 2021