Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rutinoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
Synonyms
LM ID
LMPK12010083
Status
Active
Exact Mass
Calculate m/z
1023.298165
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MUTUBHBFJGODGK-LUTCTDBESA-O
InChi (Click to copy)
InChI=1S/C46H54O26/c1-16-29(50)33(54)37(58)43(65-16)64-15-28-32(53)36(57)40(61)46(72-28)69-25-12-22-23(49)10-21(11-24(22)68-41(25)17-2-6-19(48)7-3-17)67-45-39(60)35(56)31(52)27(71-45)14-63-42(62)18-4-8-20(9-5-18)66-44-38(59)34(55)30(51)26(13-47)70-44/h2-12,16,26-40,43-47,50-61H,13-15H2,1H3,(H-,48,49)/p+1/t16-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=O)O2)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 8
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 860.06
Topological Polar Surface Area 423.17
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 26
logP 2.63
Molar Refractivity 245.14

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Created at
-
Updated at
24th Sep 2021