Structure Database (LMSD)

Common Name
Calyxin M
Systematic Name
Synonyms
LM ID
LMPK12140546
Formula
C35H34O8
Exact Mass
Calculate m/z
582.22537
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GCOWWPYRPQXGML-YWKCAHPZSA-N
InChi (Click to copy)
InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30?/m1/s1
SMILES (Click to copy)
C1(OC)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C2[C@H](C[C@H](CCC3C=CC(O)=CC=3)O)C[C@H](C3C=CC(O)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FBANC0006
PubChem CID
21588172

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 532.30
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 6.80
Molar Refractivity 159.81

Admin

Created at
-
Updated at
-