Structure Database (LMSD)

HO O HO HO O O O HO OH O HO HO HO + O OH HO OH O O
Systematic Name
Peonidin 3-[6-(rhamnosyl)-2-(xylosyl)glucoside]
Synonyms
LM ID
LMPK12010259
Formula
C33H41O19
Exact Mass
Calculate m/z
741.22421
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
QPRUMSQUWSXDAQ-YLVMUWPDSA-O
InChi (Click to copy)
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(48-11)47-10-21-24(40)26(42)30(52-32-27(43)23(39)17(37)9-46-32)33(51-21)50-20-8-14-16(36)6-13(34)7-18(14)49-29(20)12-3-4-15(35)19(5-12)45-2/h3-8,11,17,21-28,30-33,37-44H,9-10H2,1-2H3,(H2-,34,35,36)/p+1/t11-,17+,21+,22-,23-,24+,25+,26-,27+,28+,30+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)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
FL7AADGL0028
PubChem CID
44256864

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 619.81
Topological Polar Surface Area 304.65
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.58
Molar Refractivity 177.99

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Created at
-
Updated at
29th Sep 2021