Structure Database (LMSD)

Common Name
Monodemalonylmonardaein
Systematic Name
Synonyms
LM ID
LMPK12010049
Formula
C39H39O20
Exact Mass
Calculate m/z
827.203475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SVWGZAOFZPHNJL-KMKFZPLVSA-O
InChi (Click to copy)
InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0035
PubChem CID
44256654

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 703.02
Topological Polar Surface Area 324.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 3.58
Molar Refractivity 201.42

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Created at
-
Updated at
20th Dec 2021