Structure Database (LMSD)

Common Name
Myricetin 3-robinobioside
Systematic Name
Synonyms
LM ID
LMPK12112413
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
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)
QCIILLDRJZPUDI-NWWRIYFGSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18-,20+,21-,22+,23+,26+,27-/m0/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](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
FL5FAGGA0002
PubChem CID
100952310

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 2.07
Molar Refractivity 147.58

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Created at
-
Updated at
11th Nov 2021