Structure Database (LMSD)

Common Name
6-C-Arabinopyranosyl-8-C-glucopyranosyltricin
Systematic Name
Synonyms
LM ID
LMPK12110856
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
XQDGMPOBWCDCTK-LGRYZNRJSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-40-12-3-8(4-13(41-2)19(12)33)11-5-9(30)15-21(35)16(27-24(38)18(32)10(31)7-42-27)22(36)17(26(15)43-11)28-25(39)23(37)20(34)14(6-29)44-28/h3-5,10,14,18,20,23-25,27-29,31-39H,6-7H2,1-2H3/t10-,14+,18-,20+,23-,24+,25+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAICS0004
PubChem CID
102153836

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.74
Molar Refractivity 150.12

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Created at
-
Updated at
9th Jan 2022