Structure Database (LMSD)

Common Name
Myricetin 3,4'-dimethyl ether 7-rhamnoside-3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112786
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
BBQHMWSDDYSPHQ-YXRJQCCISA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)28(41-9)42-11-6-12(29)17-15(7-11)43-24(26(39-3)20(17)34)10-4-13(30)25(38-2)16(5-10)44-27-22(36)19(33)14(31)8-40-27/h4-7,9,14,18-19,21-23,27-33,35-37H,8H2,1-3H3/t9-,14+,18-,19-,21+,22+,23+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDJGS0002
PubChem CID
102153774

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.67
Molar Refractivity 150.93

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Created at
-
Updated at
1st Oct 2021