Structure Database (LMSD)

Common Name
Violarvensin
Systematic Name
Synonyms
LM ID
LMPK12110261
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-YNTQHATPSA-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+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0070
PubChem CID
122368216

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
29th Nov 2021