Structure Database (LMSD)

Common Name
Mikanin 3-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112816
Formula
Exact Mass
Calculate m/z
506.14243
Status
Curated


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BRNFEHVTCPLRQY-MUTRJVMUSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-11-6-4-10(5-7-11)21-23(36-24-20(30)19(29)16(26)14(9-25)35-24)18(28)15-12(34-21)8-13(32-2)22(33-3)17(15)27/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14-,16+,19+,20-,24+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 425.98
Topological Polar Surface Area 179.58
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.99
Molar Refractivity 126.79

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Created at
-
Updated at
27th Oct 2021