Structure Database (LMSD)

Common Name
Phellatin
Systematic Name
Synonyms
LM ID
LMPK12111709
Formula
C26H30O12
Exact Mass
Calculate m/z
534.17373
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BQLZQPGWNVTIHR-MQMBRUBPSA-N
InChi (Click to copy)
InChI=1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1CCC(O)(C)C

Other Databases

METABOLOMICS ID
FL5FAAGI0001
PubChem CID
5320516

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 460.58
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 3.36
Molar Refractivity 135.60

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Created at
-
Updated at
9th Jan 2022