Structure Database (LMSD)

Common Name
Myricetin 3,7-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12112443
Formula
C27H26O20
Exact Mass
Calculate m/z
670.10175
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)
JONQSBBWXLTYCR-OVKMKJOGSA-N
InChi (Click to copy)
InChI=1S/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/t14-,15-,16-,17-,18+,19+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=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](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGS0011
PubChem CID
102274234

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 530.56
Topological Polar Surface Area 348.17
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 0.59
Molar Refractivity 149.70

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Created at
-
Updated at
3rd Nov 2021