Structure Database (LMSD)

HO OH OH O O HO HO O O O HO HO OH O OH O O O HO OH OH HO O
Common Name
Kaempferol 7-O-(6-trans-caffeoyl)-beta-glucopyranosyl-(1->3)-alpha-rhamnopyranoside-3-O-beta-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12111829
Formula
C42H46O23
Exact Mass
Calculate m/z
918.242995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
AOXSSLNAZRFCMH-HXMTWWTKSA-N
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-3-16-2-8-20(45)21(46)10-16)42(59-15)60-19-11-22(47)27-23(12-19)61-37(17-4-6-18(44)7-5-17)38(31(27)52)64-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-3+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40-,41-,42-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C=C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=12

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL5FAAGL0107
PubChem CID
101715615

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 772.89
Topological Polar Surface Area 381.09
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.52
Molar Refractivity 222.71

Admin

Created at
-
Updated at
7th Jan 2022