Structure Database (LMSD)

Systematic Name
Cyanidin 3,5-di-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010156
Formula
C33H35O22
Exact Mass
Calculate m/z
783.162005
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)
JFTFPQIIDDVGKK-SNQYDNFRSA-O
InChi (Click to copy)
InChI=1S/C33H34O22/c34-12-4-16-13(17(5-12)52-32-29(47)27(45)25(43)19(54-32)9-49-23(41)7-21(37)38)6-18(31(51-16)11-1-2-14(35)15(36)3-11)53-33-30(48)28(46)26(44)20(55-33)10-50-24(42)8-22(39)40/h1-6,19-20,25-30,32-33,43-48H,7-10H2,(H4-,34,35,36,37,38,39,40)/p+1/t19-,20-,25-,26-,27+,28+,29-,30-,32-,33-/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)CC(=O)O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0047
PubChem CID
101633440

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 5
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 647.98
Topological Polar Surface Area 361.63
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 1.34
Molar Refractivity 178.19

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Created at
-
Updated at
13th Dec 2021