Structure Database (LMSD)

Common Name
Kaempferide 3-rhamnoside-7-(6''-succinylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110556
Formula
C32H36O18
Exact Mass
Calculate m/z
708.19017
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)
USWCJNJGZZXFFW-IDPPPKPKSA-N
InChi (Click to copy)
InChI=1S/C32H36O18/c1-12-22(37)25(40)27(42)31(46-12)50-30-24(39)21-16(33)9-15(10-17(21)48-29(30)13-3-5-14(44-2)6-4-13)47-32-28(43)26(41)23(38)18(49-32)11-45-20(36)8-7-19(34)35/h3-6,9-10,12,18,22-23,25-28,31-33,37-38,40-43H,7-8,11H2,1-2H3,(H,34,35)/t12-,18+,22-,23+,25+,26-,27+,28+,31-,32+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC(=O)O)O2)=CC2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGS0009
PubChem CID
102081141

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 599.48
Topological Polar Surface Area 285.71
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 3.02
Molar Refractivity 169.98

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Created at
-
Updated at
23rd Dec 2021