Structure Database (LMSD)

Common Name
Kaempferol 3-apiosyl-(1->4)-rhamnoside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111925
Formula
C32H38O18
Exact Mass
Calculate m/z
710.20582
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)
ACJZLOBTPAETBY-LJIYXCCWSA-N
InChi (Click to copy)
InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12-,19-,21+,22-,23+,24+,25-,28-,29-,30-,31-,32+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@](CO3)(CO)O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0090
PubChem CID
101021023

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 592.40
Topological Polar Surface Area 294.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.94
Molar Refractivity 171.61

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Created at
-
Updated at
2nd Jan 2022