Structure Database (LMSD)

Common Name
Tricin 7-rutinoside-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110868
Formula
C35H44O21
Exact Mass
Calculate m/z
800.237515
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)
DTHALOCPATWECM-WWNZVPEJSA-N
InChi (Click to copy)
InChI=1S/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3/t11-,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,33+,34+,35-/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)=CC2OC(C3C=C(OC)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
185347
METABOLOMICS ID
FL3FAIGS0010
PubChem CID
44258275

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 670.67
Topological Polar Surface Area 332.79
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 2.16
Molar Refractivity 191.47

Admin

Created at
-
Updated at
-