Structure Database (LMSD)

Common Name
Poncirin
Systematic Name
Synonyms
LM ID
LMPK12140333
Formula
C28H34O14
Exact Mass
Calculate m/z
594.19486
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/
Citrus trifoliata (#37690)
Magnoliopsida (#3398)
Protective effects of neohesperidin and poncirin isolated from the fruits of Poncirus trifoliata on potential gastric disease.,
Phytother Res, 2009
Pubmed ID: 19367677

String Representations

InChiKey (Click to copy)
NLAWPKPYBMEWIR-SKYQDXIQSA-N
InChi (Click to copy)
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,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)=CC=3)CC(=O)C2=C(O)C=1

Other Databases

Wikipedia
Poncirin
KEGG ID
C09830
CHEBI ID
66773
METABOLOMICS ID
FL2FABGS0001
PubChem CID
442456

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 513.94
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.29
Molar Refractivity 144.64

Admin

Created at
-
Updated at
7th Jun 2021