Structure Database (LMSD)

Common Name
Dalpaniculin
Systematic Name
Synonyms
LM ID
LMPK12050421
Formula
C25H28O13
Exact Mass
Calculate m/z
536.152995
Status
Curated
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)
WEXHTLNFLWZFMD-XRUSOFQVSA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-33-11-6-13(35-3)12(34-2)5-9(11)10-8-37-23-15(17(10)27)19(29)25(36-4)20(30)16(23)24-22(32)21(31)18(28)14(7-26)38-24/h5-6,8,14,18,21-22,24,26,28-32H,7H2,1-4H3/t14-,18-,21+,22-,24+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=C(OC)C(OC)=CC=3OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FLIAELCS0001
PubChem CID
44257362

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 452.07
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.75
Molar Refractivity 132.82

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Created at
-
Updated at
19th Oct 2021