Structure Database (LMSD)

Common Name
Pinocembrin 7-O-neohesperidoside 3'''-O-acetate
Systematic Name
7-[[6-O-(3-O-Acetyl-α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxyflavanone
Synonyms
  • Pinocembrin 7-O-beta-3'''-O-acetyl)neohesperidoside
LM ID
LMPK12140140
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)
Two acylated flavanone glycosides from Nierembergia hippomanica,
Phytochemistry, 1982
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WNCCOUHWSQKGPO-YDWIDOHFSA-N
InChi (Click to copy)
InChI=1S/C29H34O14/c1-12-22(34)26(39-13(2)31)25(37)28(38-12)43-27-24(36)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](O)[C@H](OC(C)=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

METABOLOMICS ID
FL2FA9GS0005
PubChem CID
42607858

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