Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-[6'''-O-(malonyl) glucoside]
Synonyms
LM ID
LMPK12010198
Formula
C50H57O30
Exact Mass
Calculate m/z
1137.293475
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)
NXTHTMNXJOEVLR-RBRVVFPSSA-O
InChi (Click to copy)
InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@H](OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O4)=C3C=2)O1)C(/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=1)=O

Other Databases

CHEBI ID
72705
METABOLOMICS ID
FL7AACGL0089
PubChem CID
71296190

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 8
Aromatic Rings 4
Rotatable Bonds 20
Van der Waals Molecular Volume 956.50
Topological Polar Surface Area 486.77
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 30
logP 2.37
Molar Refractivity 268.03

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Created at
-
Updated at
29th Sep 2021