Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-(6''-O-succinyl-β-glucopyranoside)
Synonyms
LM ID
LMPK12010202
Formula
C25H25O14
Exact Mass
Calculate m/z
549.124435
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)
MIYGQTFETYBMKF-WVXUANQFSA-O
InChi (Click to copy)
InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC(=O)O)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AACGL0093
PubChem CID
100917934

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 456.90
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.51
Molar Refractivity 130.90

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Created at
-
Updated at
20th Dec 2021