Structure Database (LMSD)

Common Name
Heminitidulan
Systematic Name
Synonyms
LM ID
LMPK12080021
Formula
C26H30O4
Exact Mass
Calculate m/z
406.21441
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RUYCHAPZLGACHW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H30O4/c1-17(2)6-5-12-26(3)13-11-22-24(30-26)10-7-18-14-19(16-29-25(18)22)21-9-8-20(28-4)15-23(21)27/h6-11,13,15,19,27H,5,12,14,16H2,1-4H3
SMILES (Click to copy)
C12OC(C)(CC/C=C(\C)/C)C=CC=1C1OCC(C3=CC=C(OC)C=C3O)CC=1C=C2

Other Databases

METABOLOMICS ID
FLIC1LNP0010
PubChem CID
629585

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 401.16
Topological Polar Surface Area 52.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.60
Molar Refractivity 120.77

Admin

Created at
-
Updated at
-