Structure Database (LMSD)

Common Name
Jaceidin 4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112931
Formula
C24H24O14
Exact Mass
Calculate m/z
536.11661
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)
IXUDTZUOBGRRSD-NKUGBYDDSA-N
InChi (Click to copy)
InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0031656
CHEBI ID
185178
METABOLOMICS ID
FL5FECGS0027
PubChem CID
21722026

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 440.92
Topological Polar Surface Area 216.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.50
Molar Refractivity 128.52

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Created at
-
Updated at
3rd Nov 2021