Structure Database (LMSD)

Common Name
Isoorientin 7-O-apiofuranoside
Systematic Name
Synonyms
LM ID
LMPK12110630
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)
YXIOTWOIJIXKTK-RRMZAHTQSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-6-16-19(32)21(34)22(35)23(40-16)18-15(41-25-24(36)26(37,7-28)8-38-25)5-14-17(20(18)33)12(31)4-13(39-14)9-1-2-10(29)11(30)3-9/h1-5,16,19,21-25,27-30,32-37H,6-8H2/t16-,19-,21+,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@](CO)(O)CO2)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACDS0022
PubChem CID
44258054

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 1.67
Molar Refractivity 139.21

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Created at
-
Updated at
3rd Nov 2021