Structure Database (LMSD)

OH HO OH O HO O HO OH
Common Name
Calyxin A
Systematic Name
Synonyms
LM ID
LMPK12120292
Formula
C35H34O8
Exact Mass
Calculate m/z
582.22537
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
QFJRXXRSLNGSSQ-UCLDVTQQSA-N
InChi (Click to copy)
InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1
SMILES (Click to copy)
C1([C@H](C[C@@H](O)CCC2C=CC(O)=CC=2)/C=C/C2C=CC(O)=CC=2)C(O)=C(C(=O)/C=C/C2C=CC(O)=CC=2)C(OC)=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CBANC0001
PubChem CID
10817087

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 551.74
Topological Polar Surface Area 147.68
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 6.59
Molar Refractivity 165.24

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Updated at
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