Structure Database (LMSD)

Common Name
Helihumulone
Systematic Name
Synonyms
LM ID
LMPK12120592
Formula
C26H32O5
Exact Mass
Calculate m/z
424.224975
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)
IRPIRROHIISGKY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H32O5/c1-17(2)11-13-20-23(28)22(21(27)14-12-19-9-7-6-8-10-19)25(30)26(31-5,24(20)29)16-15-18(3)4/h6-11,15,28-29H,12-14,16H2,1-5H3
SMILES (Click to copy)
C1(O)C(OC)(C/C=C(\C)/C)C(=O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL1DQUNI0002
PubChem CID
14282633

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 442.93
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.78
Molar Refractivity 122.43

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Updated at
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