Structure Database (LMSD)

Common Name
6,8-Di-C-glucopyranosyltricin
Systematic Name
Synonyms
LM ID
LMPK12110857
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
BQJHSJLIKNYTID-KVBPDZJRSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-42-11-3-8(4-12(43-2)18(11)33)10-5-9(32)15-21(36)16(28-25(40)23(38)19(34)13(6-30)45-28)22(37)17(27(15)44-10)29-26(41)24(39)20(35)14(7-31)46-29/h3-5,13-14,19-20,23-26,28-31,33-41H,6-7H2,1-2H3/t13-,14-,19-,20-,23+,24+,25-,26-,28+,29+/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(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)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAICS0005
PubChem CID
90743809

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.38
Molar Refractivity 156.64

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Created at
-
Updated at
28th Nov 2021