Structure Database (LMSD)

O OH HO HO O O O OH O
Common Name
Calyxin J
Systematic Name
Synonyms
LM ID
LMPK12140544
Formula
C42H38O9
Exact Mass
Calculate m/z
686.251585
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
VIDHFKRYBXNWLN-YYDCKXNUSA-N
InChi (Click to copy)
InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32?,34?,38?,40+,41-/m0/s1
SMILES (Click to copy)
C12O[C@@H](C3C=CC(O)=CC=3)C3[C@@H](C4C=CC(O)=CC=4)O[C@@H](CCC4C=CC(O)=CC=4)CC3C=1C1OC(C3C=CC(O)=CC=3)CC(=O)C=1C(OC)=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FBANC0004
PubChem CID
42608060

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 8
Aromatic Rings 5
Rotatable Bonds 7
Van der Waals Molecular Volume 618.65
Topological Polar Surface Area 141.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 8.51
Molar Refractivity 188.40

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Updated at
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