Structure Database (LMSD)

Common Name
Cerarvensin 2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110247
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
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)
VAVQNLQUQMOVEY-ULLRLSHTSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-9-19(31)22(34)23(35)26(37-9)39-25-20(32)14(30)8-36-24(25)18-13(29)7-16-17(21(18)33)12(28)6-15(38-16)10-2-4-11(27)5-3-10/h2-7,9,14,19-20,22-27,29-35H,8H2,1H3/t9-,14+,19-,20-,22+,23+,24-,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAACS0054
PubChem CID
101644262

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.06
Molar Refractivity 135.54

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Created at
-
Updated at
19th Oct 2021