Structure Database (LMSD)

Common Name
Calyxin K
Systematic Name
Synonyms
LM ID
LMPK12140545
Formula
C35H34O8
Exact Mass
Calculate m/z
582.22537
Status
Active
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/
Alpinia blepharocalyx (#105668)
Magnoliopsida (#3398)
Novel diarylheptanoids of Alpinia blepharocalyx.,
Curr Top Med Chem, 2003
Pubmed ID: 12570774

String Representations

InChiKey (Click to copy)
JHPJOKVLYIDVMB-DXOCUVQASA-N
InChi (Click to copy)
InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30+,31?/m1/s1
SMILES (Click to copy)
C1(O)C=C(OC)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1[C@@H]1C[C@H](CCC2C=CC(O)=CC=2)O[C@H](C2C=CC(O)=CC=2)C1

Other Databases

METABOLOMICS ID
FL2FBANC0005
PubChem CID
10348279

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 532.30
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 7.15
Molar Refractivity 159.72

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Created at
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Updated at
6th Apr 2022