Structure Database (LMSD)

Common Name
Mearnsetin 3-galactosyl-(1->4)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112499
Formula
C28H32O18
Exact Mass
Calculate m/z
656.15887
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)
ZBZXUVASLIBHBO-QXCGORFQSA-N
InChi (Click to copy)
InChI=1S/C28H32O18/c1-41-24-11(33)2-8(3-12(24)34)23-26(18(36)16-10(32)4-9(31)5-13(16)42-23)46-28-22(40)20(38)25(15(7-30)44-28)45-27-21(39)19(37)17(35)14(6-29)43-27/h2-5,14-15,17,19-22,25,27-35,37-40H,6-7H2,1H3/t14-,15-,17+,19+,20-,21-,22-,25+,27+,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAJGA0001
PubChem CID
102403062

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.56
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.63
Molar Refractivity 154.37

Admin

Created at
-
Updated at
3rd Jan 2022