Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-p-coumarylsophoroside)
Synonyms
LM ID
LMPK12010144
Formula
C36H37O18
Exact Mass
Calculate m/z
757.197995
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)
DJXVKAPFACGRPO-GBRVJCKXSA-O
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-25-28(44)30(46)32(48)35(52-25)54-34-31(47)29(45)26(14-49-27(43)8-3-15-1-5-17(38)6-2-15)53-36(34)51-24-12-19-21(41)10-18(39)11-23(19)50-33(24)16-4-7-20(40)22(42)9-16/h1-12,25-26,28-32,34-37,44-48H,13-14H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,34-,35+,36-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0035
PubChem CID
44256749

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.61
Molar Refractivity 186.86

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Created at
-
Updated at
9th Dec 2021