Structure Database (LMSD)

Systematic Name
Cyanidin-3-(2'-acetylrutinoside)
Synonyms
LM ID
LMPK12010219
Formula
C29H33O16
Exact Mass
Calculate m/z
637.176865
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)
UWZBELLXMNIONJ-NXHILLTOSA-O
InChi (Click to copy)
InChI=1S/C29H32O16/c1-10-21(35)24(38)27(42-11(2)30)29(41-10)40-9-20-22(36)23(37)25(39)28(45-20)44-19-8-14-16(33)6-13(31)7-18(14)43-26(19)12-3-4-15(32)17(34)5-12/h3-8,10,20-25,27-29,35-39H,9H2,1-2H3,(H3-,31,32,33,34)/p+1/t10-,20+,21-,22+,23-,24+,25+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](OC(=O)C)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0110
PubChem CID
100942584

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 533.96
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.95
Molar Refractivity 153.49

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Created at
-
Updated at
25th Sep 2021