Structure Database (LMSD)

Common Name
2'-C-Methylmyricetin 3-rhamnoside-5'-gallate
Systematic Name
Synonyms
LM ID
LMPK12112430
Formula
C29H26O16
Exact Mass
Calculate m/z
630.12209
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)
UETPEBBTEWIQAH-BZLZHIPMSA-N
InChi (Click to copy)
InChI=1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3/t9-,20-,24+,25+,29-/m0/s1
SMILES (Click to copy)
C1(C)C(O)=C(O)C(OC(=O)C2C=C(O)C(O)=C(O)C=2)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGM0001
PubChem CID
44259436

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 513.82
Topological Polar Surface Area 279.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.46
Molar Refractivity 151.36

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Created at
-
Updated at
4th Jan 2022