Structure Database (LMSD)

O O HO HO O O OH HO HO OH OH O O H OH O
Common Name
Neohesperidin
Systematic Name
Synonyms
LM ID
LMPK12140452
Formula
C28H34O15
Exact Mass
Calculate m/z
610.189775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
ARGKVCXINMKCAZ-UZRWAPQLSA-N
InChi (Click to copy)
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(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=C2O[C@]([H])(C3C=CC(OC)=C(O)C=3)CC(=O)C2=C(O)C=1

References

Taxonomy Information

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

Other Databases

KEGG ID
C09806
CHEBI ID
59016
METABOLOMICS ID
FL2FAEGS0002
PubChem CID
442439

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 522.73
Topological Polar Surface Area 240.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 1.99
Molar Refractivity 146.31

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Created at
-
Updated at
26th Oct 2021