Structure Database (LMSD)

Common Name
Pinocembrin 7-O-neohesperidoside 2'''-O-acetate
Systematic Name
5,7-Dihydroxyflavanone 7-O- (2"'-O-acetyl) neohesperidoside
Synonyms
  • Pinocembrin 7-O-beta-(2'''-O-acetyl)neohesperidoside
LM ID
LMPK12140139
Formula
C29H34O14
Exact Mass
Calculate m/z
606.19486
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nierembergia hippomanica (#144308)
Magnoliopsida (#3398)
An acylated flavonoid from Nierembergia hippomanica,
Phytochemistry, 1981
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
GPMWTBPPRMHVGW-FFQPCMBVSA-N
InChi (Click to copy)
InChI=1S/C29H34O14/c1-12-22(34)24(36)26(39-13(2)31)28(38-12)43-27-25(37)23(35)20(11-30)42-29(27)40-15-8-16(32)21-17(33)10-18(41-19(21)9-15)14-6-4-3-5-7-14/h3-9,12,18,20,22-30,32,34-37H,10-11H2,1-2H3/t12-,18?,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](OC(=O)C)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
197057
METABOLOMICS ID
FL2FA9GS0004
PubChem CID
42607857

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 528.60
Topological Polar Surface Area 217.11
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.85
Molar Refractivity 147.64

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Created at
-
Updated at
31st May 2024