Structure Database (LMSD)

Common Name
Chrysoeriol 7-(3''-Z-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110791
Formula
C31H28O13
Exact Mass
Calculate m/z
608.152995
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)
AZHOJNKUISNFQR-CTHWGPIESA-N
InChi (Click to copy)
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)34)22-13-21(36)27-20(35)11-18(12-24(27)42-22)41-31-29(39)30(28(38)25(14-32)43-31)44-26(37)9-4-15-2-6-17(33)7-3-15/h2-13,25,28-35,38-39H,14H2,1H3/b9-4-/t25-,28-,29-,30+,31-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](OC(/C=C\C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FADGS0025
PubChem CID
44258207

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 519.41
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 156.37

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Created at
-
Updated at
6th Jan 2022