Structure Database (LMSD)

Common Name
Myricetin 3-sambubioside
Systematic Name
Synonyms
LM ID
LMPK12112421
Formula
C26H28O17
Exact Mass
Calculate m/z
612.132655
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/

String Representations

InChiKey (Click to copy)
MMKMIFKDPPAMLJ-JWYZLBFDSA-N
InChi (Click to copy)
InChI=1S/C26H28O17/c27-5-14-18(35)20(37)24(43-25-21(38)17(34)12(32)6-39-25)26(41-14)42-23-19(36)15-9(29)3-8(28)4-13(15)40-22(23)7-1-10(30)16(33)11(31)2-7/h1-4,12,14,17-18,20-21,24-35,37-38H,5-6H2/t12-,14-,17+,18-,20+,21-,24-,25+,26+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0002
PubChem CID
101641678

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 492.17
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.68
Molar Refractivity 142.96

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Created at
-
Updated at
5th Nov 2021