Structure Database (LMSD)

Common Name
Almeidein
Systematic Name
Synonyms
LM ID
LMPK12110976
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
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)
KLVJLEIEZJIZHD-BGAVQNPPSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-36-23-16(25-21(34)18(31)12(29)7-37-25)20(33)15-11(28)6-14(9-2-4-10(27)5-3-9)39-24(15)17(23)26-22(35)19(32)13(30)8-38-26/h2-6,12-13,18-19,21-22,25-27,29-35H,7-8H2,1H3/t12-,13-,18-,19-,21+,22+,25-,26-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FCACS0007
PubChem CID
44258320

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.38
Molar Refractivity 135.39

Admin

Created at
-
Updated at
6th Jan 2022