Structure Database (LMSD)

O O HO HO O O HO HO HO OH OH OH O HO O O HO O OH OH O O
Common Name
Spinacetin 3-(2''-apiosylgentiobioside)
Systematic Name
Synonyms
  • Quercetagetin 6,3'-dimethyl ether 3-(2''-apiosylgentiobioside)
LM ID
LMPK12112970
Formula
C34H42O22
Exact Mass
Calculate m/z
802.21678
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NVYWCFHFPXGDKS-CWKIFMPXSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0031425
METABOLOMICS ID
FL5FECGS0066
PubChem CID
75411897

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 662.16
Topological Polar Surface Area 353.02
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 1.82
Molar Refractivity 188.42

Admin

Created at
-
Updated at
21st Sep 2021