Structure Database (LMSD)

Common Name
Hyacinthin
Systematic Name
Cyanidin 3-(6-O-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010139
Status
Active
Exact Mass
Calculate m/z
595.14517
Formula
C30H27O13
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
QAOBEOXFSUJDJL-SHPGVJHPSA-O
InChi (Click to copy)
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/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=C/C4C=CC(O)=CC=4)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
Hyacinthin
KEGG ID
C12095
CHEBI ID
29560
METABOLOMICS ID
FL7AACGL0030
PubChem CID
5282067

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 503.43
Topological Polar Surface Area 219.97
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 4.07
Molar Refractivity 151.18

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Created at
-
Updated at
23rd Aug 2021