Structure Database (LMSD)

Common Name
Neolinderachalcone
Systematic Name
Synonyms
LM ID
LMPK12120242
Formula
C35H44O4
Exact Mass
Calculate m/z
528.32396
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KYUKCFVAGXOEPH-CWTKEZOYSA-N
InChi (Click to copy)
InChI=1S/C35H44O4/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/h7-11,14,17-21,25-28,37-39H,12-13,15-16H2,1-6H3/b17-14+/t25-,26-,27+,28+/m1/s1
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C([C@@H]2[C@@H](C(C)C)CCC(C)=C2)C(O)=C([C@H]2C=C(C)CC[C@@H]2C(C)C)C=1O

Other Databases

METABOLOMICS ID
FL1CA9NR0003
PubChem CID
42607600

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 551.58
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.89
Molar Refractivity 159.36

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Updated at
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