Structure Database (LMSD)

Common Name
Syringetin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112490
Formula
Exact Mass
Calculate m/z
816.23243
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AKOYMFNXEITYAK-HYTQMLHASA-N
InChi (Click to copy)
InChI=1S/C35H44O22/c1-10-20(38)25(43)28(46)33(52-10)51-9-18-23(41)27(45)30(48)35(56-18)57-32-24(42)19-13(37)6-12(53-34-29(47)26(44)22(40)17(8-36)55-34)7-14(19)54-31(32)11-4-15(49-2)21(39)16(5-11)50-3/h4-7,10,17-18,20,22-23,25-30,33-41,43-48H,8-9H2,1-3H3/t10-,17+,18+,20-,22+,23+,25+,26-,27-,28+,29+,30+,33+,34+,35-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 679.46
Topological Polar Surface Area 353.02
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 1.86
Molar Refractivity 193.13

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Created at
-
Updated at
24th Sep 2021