Structure Database (LMSD)

Common Name
Luteolin 7,3',4'-triglucuronide
Systematic Name
Synonyms
LM ID
LMPK12110686
Formula
C33H34O24
Exact Mass
Calculate m/z
814.14401
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)
NNXAVSQPQYOEPA-JCAKWMLHSA-N
InChi (Click to copy)
InChI=1S/C33H34O24/c34-9-4-8(51-31-22(42)16(36)19(39)25(55-31)28(45)46)5-14-15(9)10(35)6-12(52-14)7-1-2-11(53-32-23(43)17(37)20(40)26(56-32)29(47)48)13(3-7)54-33-24(44)18(38)21(41)27(57-33)30(49)50/h1-6,16-27,31-34,36-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,31+,32+,33+/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[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0051
PubChem CID
44258110

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 654.52
Topological Polar Surface Area 406.00
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 0.17
Molar Refractivity 182.21

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Created at
-
Updated at
4th Nov 2021