Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside
Synonyms
LM ID
LMPK12010194
Formula
C35H41O23
Exact Mass
Calculate m/z
829.20387
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)
CVAUKYVPQCYVDV-SMXISLIOSA-O
InChi (Click to copy)
InChI=1S/C35H40O23/c36-8-20-25(45)28(48)32(58-33-29(49)24(44)16(40)9-52-33)35(56-20)55-19-6-13-17(53-31(19)11-1-2-14(38)15(39)3-11)4-12(37)5-18(13)54-34-30(50)27(47)26(46)21(57-34)10-51-23(43)7-22(41)42/h1-6,16,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t16-,20-,21-,24+,25-,26-,27+,28+,29-,30-,32-,33+,34-,35-/m1/s1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)C=1

Other Databases

METABOLOMICS ID
FL7AACGL0085
PubChem CID
44256799

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 684.29
Topological Polar Surface Area 379.25
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 1.21
Molar Refractivity 191.23

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Created at
-
Updated at
29th Sep 2021