Structure Database (LMSD)

Common Name
Patuletin 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside]
Systematic Name
3,5,7,3',4'-Pentahydroxy-6-methoxyflavone 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside]
Synonyms
LM ID
LMPK12112896
Formula
C33H40O22
Exact Mass
Calculate m/z
788.201131
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spinacia oleracea (#3562)
Magnoliopsida (#3398)
Acylated flavonol glycosides from spinach leaves (Spinacia oleracea),
Phytochemistry, 1997
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
IQBTXBIIGNASBG-TVOXTKHZSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3/t15-,16-,18-,19-,22+,23+,24-,28-,29+,30-,31+,32+,33-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)C(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0037542
METABOLOMICS ID
FL5FECGL0007
PubChem CID
21676299

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 364.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.52
Molar Refractivity 183.53

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Created at
-
Updated at
17th Jun 2024