Structure Database (LMSD)
Common Name
2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin
Systematic Name
Synonyms
3D model of 2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
IBHMSNPAJLLIPD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C51H46O9/c1-60-51-41(29-35-13-6-8-17-43(35)53)49(58)40(50(59)47(51)46(56)23-18-31-10-3-2-4-11-31)30-39-27-33(20-22-45(39)55)25-36-14-9-15-37(48(36)57)28-38-26-32(19-21-44(38)54)24-34-12-5-7-16-42(34)52/h2-17,19-22,26-27,52-55,57-59H,18,23-25,28-30H2,1H3
SMILES (Click to copy)
C1C(CCC(=O)C2C(O)=C(CC3C(O)=CC=C(CC4C(O)=C(CC5C(O)=CC=C(CC6C(O)=CC=CC=6)C=5)C=CC=4)C=3)C(O)=C(CC3C=CC=CC=3O)C=2OC)=CC=CC=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
7
Aromatic Rings
7
Rotatable Bonds
15
Van der Waals Molecular Volume
749.07
Topological Polar Surface Area
167.91
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
9
logP
9.40
Molar Refractivity
229.98
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Updated at
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