Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-p-coumarylglucoside)-5-(4'''-malonylglucoside)
Synonyms
LM ID
LMPK12010048
Formula
C39H39O20
Exact Mass
Calculate m/z
827.203475
Status
Active
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)
MDEOANVPTRUJEP-QUYWJHRBSA-O
InChi (Click to copy)
InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-40,48-52H,14-16H2,(H3-,41,42,43,44,45,46)/p+1/t26-,27-,31-,32+,33-,34-,35-,37-,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](OC(=O)CC(=O)O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0034
PubChem CID
44256653

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