Structure Database (LMSD)

Common Name
Phellodensin E
Systematic Name
5,7,4'-Trihydroxy-8-C-(3-hydroxymethyl-2-butenyl)flavanone 7-glucoside
Synonyms
LM ID
LMPK12140230
Formula
C26H30O11
Exact Mass
Calculate m/z
518.178815
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)
WGRQQDUXRSBBSB-CCVADGPVSA-N
InChi (Click to copy)
InChI=1S/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3/b12-2+/t18-,20+,22+,23-,24+,26+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C2C(=O)C[C@@H](C3C=CC(O)=CC=3)OC=2C=1C/C=C(/CO)\C

Other Databases

METABOLOMICS ID
FL2FAAGI0003
PubChem CID
21577887

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 462.69
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.47
Molar Refractivity 131.01

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Created at
-
Updated at
26th Oct 2021