Structure Database (LMSD)

Common Name
Quercetagetin 7-methyl ether 3-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12112966
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
WLDGTEOTQGGKBE-LEBFXUQQSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-8-16(32)21(37)23(39)27(41-8)45-26-22(38)18(34)14(7-29)43-28(26)44-25-20(36)15-12(6-13(40-2)17(33)19(15)35)42-24(25)9-3-4-10(30)11(31)5-9/h3-6,8,14,16,18,21-23,26-35,37-39H,7H2,1-2H3/t8-,14+,16-,18+,21+,22-,23+,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(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)C(=O)C2C(O)=C(O)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0062
PubChem CID
100978779

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 2.37
Molar Refractivity 152.47

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Created at
-
Updated at
26th Oct 2021