Structure Database (LMSD)

Common Name
Luteolin 7-sambubioside
Systematic Name
Synonyms
LM ID
LMPK12110656
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
BPZARDBDHVSIDE-AZQDDYIYSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-7-18-21(34)22(35)24(41-25-23(36)20(33)15(32)8-37-25)26(40-18)38-10-4-13(30)19-14(31)6-16(39-17(19)5-10)9-1-2-11(28)12(29)3-9/h1-6,15,18,20-30,32-36H,7-8H2/t15-,18-,20+,21-,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)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0021
PubChem CID
101940054

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 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 139.63

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Created at
-
Updated at
5th Nov 2021