Structure Database (LMSD)

Common Name
Demethyltexasin
Systematic Name
Synonyms
LM ID
LMPK12050102
Formula
C15H10O5
Exact Mass
Calculate m/z
270.052825
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
GYLUFQJZYAJQDI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1O

Other Databases

KEGG ID
C14314
HMDB ID
HMDB0031715
CHEBI ID
74957
METABOLOMICS ID
FLIA2ANS0003
PubChem CID
5284649
Cayman ID
35405
PDB ID
674

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 221.11
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.48
Molar Refractivity 73.02

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Created at
-
Updated at
9th Jun 2022