Structure Database (LMSD)

Common Name
Isouvarinol
Systematic Name
(S)-5,7-Dihydroxy-6-(2-hydroxybenzyl)-8-(2x2-hydroxybenzyl)flavanone
Synonyms
LM ID
LMPK12140151
Formula
C36H30O7
Exact Mass
Calculate m/z
574.199155
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GDXLBYLYYIFYFC-YTTGMZPUSA-N
InChi (Click to copy)
InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-27-34(41)26(18-24-11-5-7-13-29(24)38)35(42)33-31(40)20-32(43-36(27)33)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1
SMILES (Click to copy)
C12C(O)=C(CC3C(O)=CC=CC=3)C(O)=C(CC3C=C(CC4C(O)=CC=CC=4)C=CC=3O)C=1O[C@H](C1C=CC=CC=1)CC2=O

Other Databases

METABOLOMICS ID
FL2FA9NC0006
PubChem CID
42607863

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 5
Rotatable Bonds 7
Van der Waals Molecular Volume 521.99
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 6.69
Molar Refractivity 161.27

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Updated at
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