Structure Database (LMSD)

Common Name
Laricitrin 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112476
Formula
C24H24O14
Exact Mass
Calculate m/z
536.11661
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)
POSCXXNRWPAPHO-QCULTECNSA-N
InChi (Click to copy)
InChI=1S/C24H24O14/c1-8(25)35-7-15-18(30)20(32)21(33)24(37-15)38-23-19(31)16-11(27)5-10(26)6-13(16)36-22(23)9-3-12(28)17(29)14(4-9)34-2/h3-6,15,18,20-21,24,26-30,32-33H,7H2,1-2H3/t15-,18-,20+,21-,24+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAHGL0006
PubChem CID
44259481

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 440.92
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.66
Molar Refractivity 128.23

Admin

Created at
-
Updated at
4th Jan 2022