Structure Database (LMSD)

Common Name
Isorhamnetin 3-O-beta-(6''-O-E-p-coumaroylglucoside)-7-O-beta-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110594
Formula
C37H38O19
Exact Mass
Calculate m/z
786.200735
Status
Active
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)
PDCXCJUQXPDCGB-NXVNACQTSA-N
InChi (Click to copy)
InChI=1S/C37H38O19/c1-50-21-10-16(5-8-19(21)40)34-35(29(45)26-20(41)11-18(12-22(26)53-34)52-36-32(48)30(46)27(43)23(13-38)54-36)56-37-33(49)31(47)28(44)24(55-37)14-51-25(42)9-4-15-2-6-17(39)7-3-15/h2-12,23-24,27-28,30-33,36-41,43-44,46-49H,13-14H2,1H3/b9-4+/t23-,24-,27-,28-,30+,31+,32-,33-,36-,37+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(=CC=4)O)=O)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FADGL0040
PubChem CID
11968642

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 663.59
Topological Polar Surface Area 309.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.54
Molar Refractivity 193.81

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Created at
-
Updated at
3rd Jan 2022