Structure Database (LMSD)

Common Name
4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside)
Systematic Name
5,6,7-Trihydroxy-4'-methoxyflavanone 7-(2-p-coumaroylglucoside)
Synonyms
LM ID
LMPK12140617
Formula
C31H30O13
Exact Mass
Calculate m/z
610.168645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CWBBAVINTWEOMG-CLULQYMQSA-N
InChi (Click to copy)
InChI=1S/C31H30O13/c1-40-18-9-5-16(6-10-18)20-12-19(34)25-21(41-20)13-22(26(36)28(25)38)42-31-30(29(39)27(37)23(14-32)43-31)44-24(35)11-4-15-2-7-17(33)8-3-15/h2-11,13,20,23,27,29-33,36-39H,12,14H2,1H3/b11-4+/t20?,23-,27-,29+,30-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(O)C2C(=O)CC(C3C=CC(OC)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FEAGS0003
PubChem CID
42608100

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 532.95
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.68
Molar Refractivity 153.54

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Created at
-
Updated at
23rd Sep 2021