Structure Database (LMSD)

Common Name
4,6'-Epoxyorotiniflavan-4-ol
Systematic Name
Synonyms
LM ID
LMPK12020174
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OHXCIEXSFNBDTK-SYCQMTRVSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14(2)9-10-15-22-16(11-12-25(3,4)32-22)23(29-5)21-24(15)30-19-13-26(21,28)31-18-8-6-7-17(27)20(18)19/h6-9,11-12,19,27-28H,10,13H2,1-5H3/t19?,26-/m0/s1
SMILES (Click to copy)
CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c1OC1C[C@]2(O)Oc2cccc(c12)O)OC)C

Other Databases

METABOLOMICS ID
FL64RNNP0001
PubChem CID
44257141

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 406.38
Topological Polar Surface Area 83.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.44
Molar Refractivity 121.00

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Updated at
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