Structure Database (LMSD)

Common Name
Kaempferol 3-(2'''-(E)-caffeoylglucosyl)-(1->2)-glucoside-7-cellobioside
Systematic Name
Synonyms
LM ID
LMPK12111972
Formula
C48H56O29
Exact Mass
Calculate m/z
1096.290735
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)
CZBTUCJIUINASC-SWVLZPEQSA-N
InChi (Click to copy)
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+/t24-,25-,26-,27-,30-,31-,32-,34+,35+,36+,37-,38-,39-,41-,43-,44-,45-,46+,47+,48+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](OC(=O)/C=C/C4C=CC(O)=C(O)C=4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0138
PubChem CID
100953251

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 8
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 917.07
Topological Polar Surface Area 482.54
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 29
logP 2.32
Molar Refractivity 260.29

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Created at
-
Updated at
7th Jan 2022