Structure Database (LMSD)

Common Name
Myricetin 3-(2'',3''-digalloylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112465
Formula
C35H28O20
Exact Mass
Calculate m/z
768.1174
Status
Active
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)
LVXYMZGTAWDELZ-WAJQIZIUSA-N
InChi (Click to copy)
InChI=1S/C35H28O20/c1-10-24(44)30(53-33(49)12-4-18(40)26(46)19(41)5-12)32(54-34(50)13-6-20(42)27(47)21(43)7-13)35(51-10)55-31-28(48)23-15(37)8-14(36)9-22(23)52-29(31)11-2-16(38)25(45)17(39)3-11/h2-10,24,30,32,35-47H,1H3/t10-,24-,30+,32+,35-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0033
PubChem CID
102005113

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 5
Rotatable Bonds 9
Van der Waals Molecular Volume 618.96
Topological Polar Surface Area 346.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 4.49
Molar Refractivity 181.16

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Created at
-
Updated at
12th Nov 2021