Structure Database (LMSD)

Common Name
Limocitrol 3-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12113321
Formula
C30H36O18
Exact Mass
Calculate m/z
684.19017
Status
Active
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)
JVQRCEFGFJTAPU-HGSLXISUSA-N
InChi (Click to copy)
InChI=1S/C30H36O18/c1-9-15(33)19(37)21(39)29(44-9)48-28-20(38)16(34)13(8-31)45-30(28)47-27-18(36)14-17(35)25(42-3)22(40)26(43-4)24(14)46-23(27)10-5-6-11(32)12(7-10)41-2/h5-7,9,13,15-16,19-21,28-35,37-40H,8H2,1-4H3/t9-,13+,15-,16+,19+,20-,21+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=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=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCGL0002
PubChem CID
102278462

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 570.16
Topological Polar Surface Area 281.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.68
Molar Refractivity 163.91

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Created at
-
Updated at
26th Oct 2021