Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside
Synonyms
LM ID
LMPK12010195
Formula
C43H49O24
Exact Mass
Calculate m/z
949.261385
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)
HKRACDHMWOGFKJ-SPTMARHOSA-O
InChi (Click to copy)
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-37,39-45,49,51,53-57H,13-15H2,1-2H3,(H3-,46,47,48,50,52)/p+1/t22-,28-,29-,31+,33-,34-,35+,36+,37-,39-,40-,41-,42+,43-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1C(C2C=C(O)C(O)=CC=2)=[O+]C2=CC(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C2C=1)(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0086
PubChem CID
44256800

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 800.30
Topological Polar Surface Area 380.64
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 3.17
Molar Refractivity 229.22

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Created at
-
Updated at
29th Sep 2021