Structure Database (LMSD)

Systematic Name
3,6,7,8,3',4'-Hexahydroxy-5'-methoxyflavone 7-neohesperidoside
Synonyms
LM ID
LMPK12111613
Formula
C28H32O18
Exact Mass
Calculate m/z
656.15887
Status
Curated
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)
VGGBCDMPJNZRDK-APGMDHERSA-N
InChi (Click to copy)
InChI=1S/C28H32O18/c1-7-14(32)18(36)21(39)27(42-7)46-26-20(38)17(35)13(6-29)43-28(26)45-25-11(31)5-9-15(33)19(37)23(44-24(9)22(25)40)8-3-10(30)16(34)12(4-8)41-2/h3-5,7,13-14,17-18,20-21,26-32,34-40H,6H2,1-2H3/t7-,13+,14-,17+,18+,20-,21+,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(OC)=CC=1C1=C(O)C(=O)C2C=C(O)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=2O1

Other Databases

METABOLOMICS ID
FL5F4GGS0001
PubChem CID
102403063

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 535.56
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 2.08
Molar Refractivity 154.13

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Created at
-
Updated at
26th Oct 2021