Structure Database (LMSD)

Systematic Name
Cyanidin 3-(2G-galloylrutinoside)
Synonyms
LM ID
LMPK12010148
Formula
C34H35O19
Exact Mass
Calculate m/z
747.17726
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)
JXHSTLRCBJYSKK-YYTVKKAQSA-O
InChi (Click to copy)
InChI=1S/C34H34O19/c1-11-24(41)27(44)29(46)33(49-11)48-10-23-26(43)28(45)31(53-32(47)13-5-19(39)25(42)20(40)6-13)34(52-23)51-22-9-15-17(37)7-14(35)8-21(15)50-30(22)12-2-3-16(36)18(38)4-12/h2-9,11,23-24,26-29,31,33-34,41,43-46H,10H2,1H3,(H6-,35,36,37,38,39,40,42,47)/p+1/t11-,23+,24-,26+,27+,28-,29+,31+,33+,34+/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](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0039
PubChem CID
44256753

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 615.65
Topological Polar Surface Area 321.42
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 3.36
Molar Refractivity 178.58

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Created at
-
Updated at
25th Sep 2021