Structure Database (LMSD)

Common Name
Syringetin 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12112489
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
BWDMLCWSGGUHGK-MWLOISQDSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(43-9)42-8-16-20(34)23(37)25(39)29(45-16)46-27-21(35)17-12(31)6-11(30)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3/t9-,16+,18-,20+,22+,23-,24+,25+,28+,29-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAIGL0002
PubChem CID
102402404

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.67
Molar Refractivity 157.35

Admin

Created at
-
Updated at
24th Sep 2021