Structure Database (LMSD)

Common Name
Luteolin 7,3'-digalacturonide
Systematic Name
Synonyms
LM ID
LMPK12110668
Formula
C27H26O18
Exact Mass
Calculate m/z
638.11192
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)
OPANBGHBBMSMQC-FWRFRSIQSA-N
InChi (Click to copy)
InChI=1S/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18+,19+,20+,21+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0033
PubChem CID
102158512

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 512.98
Topological Polar Surface Area 307.71
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.18
Molar Refractivity 146.37

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Created at
-
Updated at
23rd Dec 2021