Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-ferulylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010161
Formula
C37H39O19
Exact Mass
Calculate m/z
787.20856
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)
NDRLBVWGLKJENX-OTOOEMNYSA-O
InChi (Click to copy)
InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/m1/s1
SMILES (Click to copy)
C1(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)/C=C/C4C=CC(O)=C(OC)C=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0052
PubChem CID
44256766

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 664.91
Topological Polar Surface Area 310.42
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.27
Molar Refractivity 193.51

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Created at
-
Updated at
13th Dec 2021