Structure Database (LMSD)

Common Name
6,8-Di-C-glucopyranosyltricetin
Systematic Name
Synonyms
LM ID
LMPK12110836
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PXVFRGXSJXBVDN-BOLWDHOCSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-4-11-17(34)21(38)23(40)26(43-11)14-19(36)13-7(30)3-10(6-1-8(31)16(33)9(32)2-6)42-25(13)15(20(14)37)27-24(41)22(39)18(35)12(5-29)44-27/h1-3,11-12,17-18,21-24,26-29,31-41H,4-5H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/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(O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAGCS0005
PubChem CID
21722009
NP-MRD ID(NMR)
NP0216352

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 315.80
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 17
logP 0.78
Molar Refractivity 146.87

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Created at
-
Updated at
28th Nov 2021