Structure Database (LMSD)

Common Name
Taccalin
Systematic Name
Synonyms
LM ID
LMPK12010090
Formula
C20H19O9
Exact Mass
Calculate m/z
403.10291
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LEJPLPFWLUXHCB-GBYFWLHCSA-O
InChi (Click to copy)
InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-7,14,17-18,20,24-26H,8H2,(H2-,21,22,23)/p+1/t14-,17+,18-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGS0002
PubChem CID
5488656

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 331.73
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.75
Molar Refractivity 101.98

Admin

Created at
-
Updated at
23rd Sep 2021