Structure Database (LMSD)

Systematic Name
3,5-di-O-(β-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate
Synonyms
LM ID
LMPK12010067
Formula
C31H33O18
Exact Mass
Calculate m/z
693.166695
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)
MDSZBCFPVUABGB-PVYCLFTASA-O
InChi (Click to copy)
InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15?,19-,20-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
SMILES (Click to copy)
C12O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(CC(OC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC5C(C6C=CC(O)=CC=6)=[O+]C(=CC(O)=C1)C=2C=5)O4)=O)O)=O)O3

Other Databases

METABOLOMICS ID
FL7AAAGL0053
PubChem CID
44256672

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 6
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 582.04
Topological Polar Surface Area 295.31
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 0.93
Molar Refractivity 162.66

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Created at
-
Updated at
21st Dec 2021