Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-sambubioside
Systematic Name
Synonyms
LM ID
LMPK12111207
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
JVTRUQCRQTYOFF-MXPJCCORSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-16-20(34)22(36)24(42-25-23(37)18(32)12(31)7-38-25)26(41-16)40-15-5-14-17(21(35)19(15)33)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,12,16,18,20,22-29,31-37H,6-7H2/t12-,16-,18+,20-,22+,23-,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0034
PubChem CID
59991309

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.97
Molar Refractivity 141.30

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Created at
-
Updated at
5th Nov 2021