Structure Database (LMSD)

Common Name
Stenopalustroside A
Systematic Name
Synonyms
  • Kaempfero 3-(3'',6''-di-(Z)-p-coumaroylglucoside)
LM ID
LMPK12111944
Formula
C39H32O15
Exact Mass
Calculate m/z
740.174125
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)
NFSCOXCDAAETPI-BPBRCFQSSA-N
InChi (Click to copy)
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5-,16-6-/t29-,33-,35-,37+,39+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](OC(/C=C\C3C=CC(O)=CC=3)=O)[C@H](O)[C@@H](COC(/C=C\C3C=CC(O)=CC=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0109
PubChem CID
10628812

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 5
Rotatable Bonds 12
Van der Waals Molecular Volume 638.93
Topological Polar Surface Area 244.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 6.31
Molar Refractivity 192.50

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Created at
-
Updated at
6th Jan 2022