Structure Database (LMSD)

Common Name
Rosacyanin B
Systematic Name
11-(3,4-Dihydroxyphenyl)-4,5,8-trihydroxy-2-oxo-2H-1,6-dioxa-10-oxoniabenzo[cd]pyrene
Synonyms
LM ID
LMPK12010439
Formula
C22H11O9
Exact Mass
Calculate m/z
419.04031
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/
Rosa hybrid cultivar (#128735)
Magnoliopsida (#3398)
Structure of rosacyanin B, a novel pigment from the petals of Rosa hybrida,
Tetrahedron Letts, 2002

String Representations

InChiKey (Click to copy)
DKOQTUOFLKDZKY-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C22H10O9/c23-8-4-13-16-14(5-8)30-20-15-9(6-12(26)18(20)27)22(28)31-21(17(15)16)19(29-13)7-1-2-10(24)11(25)3-7/h1-6H,(H4-,23,24,25,26,27,28)/p+1
SMILES (Click to copy)
C1C2C(=O)OC3C(C4C=C(O)C(O)=CC=4)=[O+]C4C5C=3C=2C(OC=5C=C(O)C=4)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL7ARXNS0001
PubChem CID
44257039

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 320.15
Topological Polar Surface Area 153.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 4.26
Molar Refractivity 106.21

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Created at
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Updated at
19th Nov 2024