Structure Database (LMSD)

Common Name
Myricetin 3,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112424
Formula
C27H30O18
Exact Mass
Calculate m/z
642.14322
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/
Picea abies (#3329)
Pinopsida (#58019)
Myricetin 3,4′-diglucoside and kaempferol derivatives from needles of norway spruce, Picea abies,
Phytochemistry, 1993

String Representations

InChiKey (Click to copy)
LLVOJEYSNCNXJN-XUAXIHHBSA-N
InChi (Click to copy)
InChI=1S/C27H30O18/c28-5-13-16(34)19(37)21(39)26(42-13)44-24-10(32)1-7(2-11(24)33)23-25(18(36)15-9(31)3-8(30)4-12(15)41-23)45-27-22(40)20(38)17(35)14(6-29)43-27/h1-4,13-14,16-17,19-22,26-35,37-40H,5-6H2/t13-,14-,16-,17-,19+,20+,21-,22-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0006
PubChem CID
101682254

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 518.26
Topological Polar Surface Area 314.03
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 0.97
Molar Refractivity 149.58

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Created at
-
Updated at
7th Jun 2021