Structure Database (LMSD)

Common Name
Kaempferol 3-caffeylrobinobioside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111707
Formula
C42H46O22
Exact Mass
Calculate m/z
902.24808
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)
NFPUDFZBEBPMIG-JYLNZJOJSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-15-28(48)31(51)34(54)40(58-15)57-14-25-38(63-26(47)10-4-17-3-9-21(44)22(45)11-17)33(53)36(56)42(62-25)64-39-30(50)27-23(46)12-20(60-41-35(55)32(52)29(49)16(2)59-41)13-24(27)61-37(39)18-5-7-19(43)8-6-18/h3-13,15-16,25,28-29,31-36,38,40-46,48-49,51-56H,14H2,1-2H3/b10-4+/t15-,16-,25+,28-,29-,31+,32+,33+,34+,35+,36+,38-,40+,41-,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0046
PubChem CID
102370452

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 764.10
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 4.26
Molar Refractivity 220.81

Admin

Created at
-
Updated at
11th Nov 2021