Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]
Systematic Name
Synonyms
  • Capilliposide II
LM ID
LMPK12111971
Formula
C48H56O26
Exact Mass
Calculate m/z
1048.30599
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)
IOVOORGRGZVFMK-MKHUZKMESA-N
InChi (Click to copy)
InChI=1S/C48H56O26/c1-17-30(55)34(59)37(62)46(66-17)74-44-36(61)32(57)27(70-48(44)73-42-33(58)29-24(53)13-23(52)14-25(29)68-41(42)20-6-10-22(51)11-7-20)16-65-45-39(64)43(72-47-38(63)35(60)31(56)26(15-49)69-47)40(18(2)67-45)71-28(54)12-5-19-3-8-21(50)9-4-19/h3-14,17-18,26-27,30-32,34-40,43-53,55-57,59-64H,15-16H2,1-2H3/b12-5+/t17-,18-,26+,27+,30-,31+,32-,34+,35-,36-,37+,38+,39+,40-,43-,44+,45+,46-,47-,48-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](OC(=O)/C=C/C4C=CC(O)=CC=4)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0137
PubChem CID
44259041

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 8
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 890.70
Topological Polar Surface Area 421.85
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 26
logP 4.45
Molar Refractivity 254.73

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Created at
-
Updated at
7th Jan 2022