Structure Database (LMSD)

Common Name
Kaempferol 7-O-(6-trans-p-coumaroyl)-beta-glucopyranosyl-(1->3)-alpha-rhamnopyranoside-3-O-beta-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12111830
Formula
C42H46O22
Exact Mass
Calculate m/z
902.248081
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)
QVCKGMSNFNFLDQ-REIJMBPLSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)38(31(27)51)63-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,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)=CC=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

Other Databases

METABOLOMICS ID
FL5FAAGL0108
PubChem CID
44258902

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 764.10
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 3.82
Molar Refractivity 221.04

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Created at
-
Updated at
7th Jan 2022