Structure Database (LMSD)

Systematic Name
7,8,3',4'-Tetrahydroxyflavanone 7-(2,4,6-triacetylglucoside)
Synonyms
LM ID
LMPK12140094
Formula
C27H28O14
Exact Mass
Calculate m/z
576.14791
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XZJFDPWKIXOQLU-NYAFUYNVSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20?,21-,23+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=CC2C(=O)CC(C3C=CC(O)=C(O)C=3)OC=2C=1O

Other Databases

METABOLOMICS ID
FL2F3CGS0003
PubChem CID
10603258

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 501.08
Topological Polar Surface Area 208.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 3.12
Molar Refractivity 136.28

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Created at
-
Updated at
26th Oct 2021