Structure Database (LMSD)

Common Name
Hesperidin
Systematic Name
Synonyms
LM ID
LMPK12140451
Formula
C28H34O15
Exact Mass
Calculate m/z
610.189775
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QUQPHWDTPGMPEX-QJBIFVCTSA-N
InChi (Click to copy)
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,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](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C2O[C@]([H])(C3C=CC(OC)=C(O)C=3)CC(=O)C2=C(O)C=1

Other Databases

Wikipedia
Hesperidin
KEGG ID
C09755
HMDB ID
HMDB03265
CHEBI ID
28775
METABOLOMICS ID
FL2FAEGS0001
PubChem CID
10621

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
7th Jun 2021