Structure Database (LMSD)

O HO HO O O HO HO OH HO O O O OH OH HO OH
Common Name
3-(3-Methylbutyl)tricetin 5-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12110838
Formula
C32H40O16
Exact Mass
Calculate m/z
680.23164
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)
ZNGICWZSXCCSHV-ZNUYTMHKSA-N
InChi (Click to copy)
InChI=1S/C32H40O16/c1-11(2)4-5-15-23(38)21-18(45-29(15)13-6-16(35)24(39)17(36)7-13)8-14(34)9-19(21)46-32-30(27(42)25(40)20(10-33)47-32)48-31-28(43)26(41)22(37)12(3)44-31/h6-9,11-12,20,22,25-28,30-37,39-43H,4-5,10H2,1-3H3/t12-,20+,22-,25+,26+,27-,28+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(CCC(C)C)C(=O)C=2C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAGGI0001
PubChem CID
102277423

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 587.18
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.95
Molar Refractivity 169.07

Admin

Created at
-
Updated at
4th Nov 2021