Structure Database (LMSD)

Systematic Name
Cyanidin 3-(3'',6''-dimalonylglucoside)
Synonyms
LM ID
LMPK12010138
Formula
C27H25O17
Exact Mass
Calculate m/z
621.10918
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)
CXGHPQSURHQOBH-MQWSOPDOSA-O
InChi (Click to copy)
InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/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](OC(CC(=O)O)=O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16289
CHEBI ID
80425
METABOLOMICS ID
FL7AACGL0029
PubChem CID
23724697

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 512.59
Topological Polar Surface Area 280.41
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.15
Molar Refractivity 142.41

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Created at
-
Updated at
9th Dec 2021