Structure Database (LMSD)

Common Name
Amorinin
Systematic Name
Synonyms
LM ID
LMPK12140419
Formula
C30H34O6
Exact Mass
Calculate m/z
490.23554
Status
Curated
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)
XESZEJDJGPNKIH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H34O6/c1-16(2)7-9-20-26(33)21(10-8-17(3)4)29-25(27(20)34)22(31)15-24(35-29)19-13-18-11-12-30(5,6)36-28(18)23(32)14-19/h7-8,11-14,24,32-34H,9-10,15H2,1-6H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=C(O)C4OC(C)(C)C=CC=4C=3)CC(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL2FACNP0002
PubChem CID
42607999

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 482.66
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 7.00
Molar Refractivity 140.72

Admin

Created at
-
Updated at
-