Structure Database (LMSD)

Common Name
(-)-Neolinderatin
Systematic Name
[1S-[1α(1R*,6R*),6β]]-3-Phenyl-1-[2,4,6-trihydroxy-3,5-bis[3-methyl-6-(1-methylethyl)-2-cyclohexen-1-yl]phenyl]-1-propanone
Synonyms
LM ID
LMPK12120613
Formula
Exact Mass
Calculate m/z
530.33961
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FQRJPQZSBBWOMS-YVHASNINSA-N
InChi (Click to copy)
InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m0/s1
SMILES (Click to copy)
C1([C@@H]2C=C(C)CC[C@H]2C(C)C)C(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)C)C(O)=C(C(CCC2C=CC=CC=2)=O)C=1O

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 554.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.81
Molar Refractivity 158.65

Admin

Created at
-
Updated at
-