Structure Database (LMSD)

Common Name
Kurziflavolactone B
Systematic Name
(2S,12R,14R,16R)-rel-(-)-2,3,9,10,11,12,15,16-Octahydro-5,14-dihydroxy-2-phenyl-14-[(1E)-2-phenylethenyl]-2,16-methano-4H,8H,14H-pyrano[2,3-l][1,7]benzodioxacyclododecin-4,8-dione
Synonyms
LM ID
LMPK12140160
Formula
C32H30O7
Exact Mass
Calculate m/z
526.199155
Status
Active
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/
Cryptocarya kurzii (#2580227)
Magnoliopsida (#3398)
Flavonone and chalcone derivatives from Cryptocarya kurzii.,
J Nat Prod, 1993
Pubmed ID: 8377019

String Representations

InChiKey (Click to copy)
OBHPJLGLCYCFQD-BPIPNUHISA-N
InChi (Click to copy)
InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22-,23-,26+,32+/m1/s1
SMILES (Click to copy)
C12OC(=O)CCC[C@@H]3C[C@@H](C=1C1O[C@H](C4C=CC=CC=4)CC(=O)C=1C(O)=C2)C[C@@](/C=C/C1C=CC=CC=1)(O)O3

Other Databases

METABOLOMICS ID
FL2FA9NC0015
PubChem CID
21592353

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 485.15
Topological Polar Surface Area 108.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 6.43
Molar Refractivity 144.65

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Created at
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Updated at
6th Apr 2022