Structure Database (LMSD)

Common Name
Mesuein
Systematic Name
Synonyms
LM ID
LMPK12140358
Formula
C28H34O15
Exact Mass
Calculate m/z
610.189775
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/

String Representations

InChiKey (Click to copy)
FQJQEELCDQKRAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3
SMILES (Click to copy)
C1C(O)=CC2OC(C3C=C(OC4C(O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C(C)O4)C(O)=C(C)C=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FACGM0002
PubChem CID
42607965

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 522.73
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.00
Molar Refractivity 146.16

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Updated at
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