Structure Database (LMSD)

Common Name
Marein
Systematic Name
2E)-3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one
Synonyms
  • okanin-4'-O-beta-glucopyranoside
LM ID
LMPK12120156
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coreopsis tinctoria (#41554)
Magnoliopsida (#3398)
Anthochlor Pigments of Coreopsis tinctoria,
J. Am. Chem. Soc., 1957

String Representations

InChiKey (Click to copy)
XGEYXJDOVMEJNG-HTFDPZBKSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL1C3CGS0002
PubChem CID
6441269

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 388.55
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.30
Molar Refractivity 110.35

Admin

Created at
-
Updated at
22nd Mar 2024