Structure Database (LMSD)

Common Name
Tamarixetin 7-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12110603
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]

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)
FMZXFFXOKZSIMV-NNFRCGBISA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-18(31)21(34)24(37)27(41-9)40-8-16-19(32)22(35)25(38)28(44-16)42-11-6-13(30)17-15(7-11)43-26(23(36)20(17)33)10-3-4-14(39-2)12(29)5-10/h3-7,9,16,18-19,21-22,24-25,27-32,34-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,24+,25+,27+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAEGS0004
PubChem CID
21722035

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.66
Molar Refractivity 150.80

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Created at
-
Updated at
13th Sep 2021