Structure Database (LMSD)

Common Name
Clitoriacetal
Systematic Name
Synonyms
LM ID
LMPK12060052
Formula
C19H18O9
Exact Mass
Calculate m/z
390.095085
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CJIMGNHPOXRALG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O9/c1-24-8-4-10(20)15-14(5-8)27-17-18(22)28-11-7-13(26-3)12(25-2)6-9(11)19(17,23)16(15)21/h4-7,17-18,20,22-23H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC3C(O)OC4=C(C=C(OC)C(OC)=C4)C3(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
196369
METABOLOMICS ID
FLIFHXNS0002
PubChem CID
44257416

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 326.65
Topological Polar Surface Area 128.05
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 1.53
Molar Refractivity 94.51

Admin

Created at
-
Updated at
-