Structure Database (LMSD)

Systematic Name
Peonidin 3-glucoside-5-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010260
Formula
C30H35O17
Exact Mass
Calculate m/z
667.18743
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)
VVZKXWGDULSESF-FYBHVKCMSA-O
InChi (Click to copy)
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)29(47-21)44-17-7-13(33)6-16-14(17)8-19(28(43-16)12-3-4-15(34)18(5-12)41-2)45-30-26(39)24(37)22(35)20(9-31)46-30/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/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](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0029
PubChem CID
101940279

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 560.05
Topological Polar Surface Area 269.96
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.16
Molar Refractivity 160.38

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Created at
-
Updated at
13th Dec 2021