Structure Database (LMSD)

Common Name
Adonivernith
Systematic Name
Synonyms
LM ID
LMPK12110482
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RQLWDYSEFWBFBP-HFSMFUKASA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-6-16-20(35)21(36)25(41-26-22(37)19(34)14(33)7-38-26)24(40-16)18-12(31)4-11(30)17-13(32)5-15(39-23(17)18)8-1-2-9(28)10(29)3-8/h1-5,14,16,19-22,24-31,33-37H,6-7H2/t14-,16-,19+,20-,21+,22-,24+,25-,26+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACCS0014
PubChem CID
15596598

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.02
Molar Refractivity 139.11

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Created at
-
Updated at
15th Nov 2021