Structure Database (LMSD)

Common Name
Luteorin 7-(2''-feruloylglucuronosyl)-(1->2)-glucuronide-4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110719
Formula
C43H42O27
Exact Mass
Calculate m/z
990.191355
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)
SPAFPIYZLSWKDV-DQFLPRRMSA-N
InChi (Click to copy)
InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+/t26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FACGS0085
PubChem CID
15478943

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 817.43
Topological Polar Surface Area 441.53
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 27
logP 2.50
Molar Refractivity 229.68

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Created at
-
Updated at
25th Nov 2021