Structure Database (LMSD)

OH HO OH HO H O O OH
Common Name
Antiarone J
Systematic Name
Synonyms
LM ID
LMPK12120277
Formula
C26H32O7
Exact Mass
Calculate m/z
456.214805
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)
ZCVGLTYGHRXWLX-IEBWSBKVSA-N
InChi (Click to copy)
InChI=1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1
SMILES (Click to copy)
C1=C(C/C=C(\C)/C)C(OC)=C(O)C2C[C@@H](C(O)(C)C)[C@@]([H])(C1=2)CC(=O)C1C(O)=CC(O)=CC=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
186474
METABOLOMICS ID
FL1CAENR0001
PubChem CID
42607617

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 439.89
Topological Polar Surface Area 127.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.61
Molar Refractivity 124.92

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Created at
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Updated at
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