Structure Database (LMSD)

Common Name
Myricetin 3'-O-(6''-p-coumaroyl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12112429
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
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)
PHEXVBOYEBOWGX-KDVZCFKVSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2/b6-3+/t20-,24-,26+,28-,30-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C=3)=C(O)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FAGGL0011
PubChem CID
44259435

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.69
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 154.81

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Created at
-
Updated at
4th Jan 2022