Structure Database (LMSD)

Common Name
Kaempferol 3-apiosyl-(1->2)-alpha-L-arabinofuranoside-7-rhamnoside
Systematic Name
3,5,7,4'-Tetrahydroxyflavone 3-apiosyl-(1->2)-α-L-arabinofuranoside-7-rhamnoside
Synonyms
LM ID
LMPK12111875
Formula
Exact Mass
Calculate m/z
696.19017
Status
Curated


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cinnamomum sieboldii (#119266)
Magnoliopsida (#3398)
Four kaempferol glycosides from leaves of Cinnamomum sieboldii,
Phytochemistry, 1983
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CZZJPZMXCROXOH-XFAZXYSXSA-N
InChi (Click to copy)
InChI=1S/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3/t11-,17-,19-,20-,22+,23+,26+,27-,28-,29-,30-,31+/m0/s1
SMILES (Click to copy)
O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1=CC2OC(C3=CC=C(O)C=C3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 575.10
Topological Polar Surface Area 294.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.55
Molar Refractivity 166.99

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Created at
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Updated at
17th Jun 2024