Structure Database (LMSD)

Systematic Name
Cyanidin 3,5-di-(6-acetylglucoside)
Synonyms
LM ID
LMPK12010154
Formula
C31H35O18
Exact Mass
Calculate m/z
695.182345
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)
ZAYZHLHYKPKZGL-LWXMCBIJSA-O
InChi (Click to copy)
InChI=1S/C31H34O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h3-8,21-28,30-31,37-42H,9-10H2,1-2H3,(H2-,34,35,36)/p+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/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)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0045
PubChem CID
101916290

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 583.50
Topological Polar Surface Area 287.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.43
Molar Refractivity 165.04

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Created at
-
Updated at
13th Dec 2021