Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-(6''-acetyl)-galactoside
Synonyms
LM ID
LMPK12100043
Formula
C24H24O12
Exact Mass
Calculate m/z
504.12678
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IHKNBCYHNGYRCB-VLZGJKPMSA-N
InChi (Click to copy)
InChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O2)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNACCGS0003
PubChem CID
44559794

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 423.34
Topological Polar Surface Area 187.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 3.25
Molar Refractivity 124.90

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Created at
-
Updated at
5th Oct 2021