Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)
Synonyms
LM ID
LMPK12010046
Formula
C32H35O19
Exact Mass
Calculate m/z
723.17726
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)
ZSWZCQVZLNDROK-HRJUDBHDSA-O
InChi (Click to copy)
InChI=1S/C32H34O19/c1-12(33)45-10-20-24(39)26(41)28(43)31(50-20)48-18-7-15(35)6-17-16(18)8-19(30(47-17)13-2-4-14(34)5-3-13)49-32-29(44)27(42)25(40)21(51-32)11-46-23(38)9-22(36)37/h2-8,20-21,24-29,31-32,39-44H,9-11H2,1H3,(H2-,34,35,36,37)/p+1/t20-,21-,24-,25-,26+,27+,28-,29-,31-,32-/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(CC(O)=O)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0032
PubChem CID
44256651

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 606.95
Topological Polar Surface Area 304.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 2.18
Molar Refractivity 169.95

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Created at
-
Updated at
9th Dec 2021