Structure Database (LMSD)

Common Name
Isoorientin 2''-O-beta-L-arabinofuranoside
Systematic Name
Synonyms
LM ID
LMPK12110485
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
IZCNQPPAAFCWIG-RKLYABRUSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-6-15-19(33)22(36)25(41-26-23(37)20(34)16(7-28)40-26)24(39-15)18-12(32)5-14-17(21(18)35)11(31)4-13(38-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-37H,6-7H2/t15-,16+,19-,20+,22+,23-,24+,25-,26-/m1/s1
SMILES (Click to copy)
O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=C(O)C=4)OC=3C=C2O)O[C@@H](CO)[C@@H]1O

Other Databases

METABOLOMICS ID
FL3FACCS0017
PubChem CID
44257922

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.02
Molar Refractivity 139.11

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Created at
-
Updated at
3rd Nov 2021