Structure Database (LMSD)

Common Name
Mirificin
Systematic Name
Synonyms
LM ID
LMPK12050008
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZBXWGKPUSLRPHX-QOIVFALESA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@](CO)(O)[C@H]3O)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1

Other Databases

CHEBI ID
85168
METABOLOMICS ID
FLIA1ACS0004
PubChem CID
21676217

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.61
Molar Refractivity 135.78

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Updated at
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