Structure Database (LMSD)

OH HO HO O O O HO OH OH O O OH OH OH OH
Common Name
Isobutrin
Systematic Name
Synonyms
LM ID
LMPK12120020
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
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)
XOTWNDIAAITUKR-ORCRQEGFSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC(C(=O)/C=C/C2C=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1AGS0001
PubChem CID
6123336

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 515.15
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 0.78
Molar Refractivity 144.47

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Created at
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Updated at
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