Structure Database (LMSD)

Systematic Name
Cyanidin 3-(4'''-caffeylrutinoside)
Synonyms
LM ID
LMPK12010151
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)
INHAKCMQWJLNHH-URIUJBJOSA-O
InChi (Click to copy)
InChI=1S/C36H36O18/c1-14-33(54-27(43)7-3-15-2-5-19(38)22(41)8-15)30(46)32(48)35(50-14)49-13-26-28(44)29(45)31(47)36(53-26)52-25-12-18-21(40)10-17(37)11-24(18)51-34(25)16-4-6-20(39)23(42)9-16/h2-12,14,26,28-33,35-36,44-48H,13H2,1H3,(H5-,37,38,39,40,41,42,43)/p+1/t14-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=C(O)C(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0042
PubChem CID
44256756

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 4.06
Molar Refractivity 186.62

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Created at
-
Updated at
25th Sep 2021