Structure Database (LMSD)

Common Name
Kaempferol 3-(2Gal-apiosylrobinobioside)
Systematic Name
Synonyms
LM ID
LMPK12111677
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
Status
Active
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)
PXDYLXHBUIPSMK-MTLNCXRHSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3/t11-,17+,19-,20-,22+,23-,24+,27+,28-,29+,30-,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](CO)(O)[C@H]3O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0016
PubChem CID
5492471

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.55
Molar Refractivity 173.41

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Updated at
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