Structure Database (LMSD)

Common Name
Violanthin
Systematic Name
Synonyms
LM ID
LMPK12110219
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
MVOUGOXRXQDXDC-RSPRXDBDSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

KEGG ID
C10196
CHEBI ID
9992
METABOLOMICS ID
FL3FAACS0026
PubChem CID
442665

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 255.11
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 2.11
Molar Refractivity 141.64

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Created at
-
Updated at
28th Nov 2021