Structure Database (LMSD)

Common Name
Coccinoside A
Systematic Name
5,7,3',4'-Tetrahydroxyflavanone 7-(6-acetylglucoside)
Synonyms
LM ID
LMPK12140373
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
DUHPJKZNQNDQMP-OWYMIPLISA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-6,16,18,20-23,25-27,29-31H,7-8H2,1H3/t16?,18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)C=C(O)C2C(=O)CC(C3C=CC(O)=C(O)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FACGS0015
PubChem CID
42607978

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 419.58
Topological Polar Surface Area 196.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 1.98
Molar Refractivity 117.19

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Created at
-
Updated at
14th Oct 2021