Structure Database (LMSD)

Systematic Name
Cyanidin 3-glucoside-3'-(6''-caffeylglucoside)
Synonyms
LM ID
LMPK12010167
Formula
C36H37O19
Exact Mass
Calculate m/z
773.19291
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)
SZGVCMJTPZUJJY-AQAMAIGXSA-O
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-20(41)9-16(38)10-22(17)51-34(24)15-3-5-19(40)23(8-15)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)21(42)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(O)C=5)=O)O4)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0058
PubChem CID
44256772

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 647.61
Topological Polar Surface Area 321.42
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 2.96
Molar Refractivity 188.62

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Created at
-
Updated at
13th Dec 2021