Structure Database (LMSD)

Common Name
Barbatoflavan
Systematic Name
Synonyms
LM ID
LMPK12020150
Formula
C24H28O13
Exact Mass
Calculate m/z
524.152996
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GWCKEYBXVJCUKX-FJABZEENSA-N
InChi (Click to copy)
InChI=1S/C24H28O13/c1-9(26)34-16-6-11-15(33-2)7-14(29)23(37-24-20(32)19(31)18(30)17(8-25)35-24)22(11)36-21(16)10-3-4-12(27)13(28)5-10/h3-5,7,16-21,24-25,27-32H,6,8H2,1-2H3/t16-,17-,18-,19+,20-,21-,24+/m1/s1
SMILES (Click to copy)
C12C[C@@H](OC(C)=O)[C@@H](C3C=C(O)C(O)=CC=3)OC=1C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C(O)C=C2OC

Other Databases

METABOLOMICS ID
FL63FCGS0001
PubChem CID
637484

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 448.31
Topological Polar Surface Area 208.97
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 1.60
Molar Refractivity 125.01

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Created at
-
Updated at
15th Oct 2021