Structure Database (LMSD)

Common Name
Kaempferol 3-(4''-(Z)-p-coumarylrobinobioside)
Systematic Name
Synonyms
LM ID
LMPK12111695
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
ZTNSLUBWMOQPPH-JWCHVKGNSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-15-26(42)28(44)30(46)35(49-15)48-14-23-33(52-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)36(51-23)53-34-27(43)25-21(40)12-20(39)13-22(25)50-32(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-31,33,35-40,42,44-47H,14H2,1H3/b11-4-/t15-,23+,26-,28+,29+,30+,31+,33-,35+,36-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(/C=C\C4C=CC(O)=CC=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0034
PubChem CID
44258767

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 4.63
Molar Refractivity 185.26

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Created at
-
Updated at
11th Nov 2021