Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6-malonylglucoside)-7-glucoside
Synonyms
LM ID
LMPK12010084
Formula
C30H33O18
Exact Mass
Calculate m/z
681.166695
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)
FWXROQWVMFXBGG-IEKHAQANSA-O
InChi (Click to copy)
InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)29(47-18)44-13-5-15(33)14-7-17(28(45-16(14)6-13)11-1-3-12(32)4-2-11)46-30-27(42)25(40)23(38)19(48-30)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18-,19-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0070
PubChem CID
100914222

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 566.20
Topological Polar Surface Area 298.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.61
Molar Refractivity 160.40

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Created at
-
Updated at
24th Sep 2021