Structure Database (LMSD)

Common Name
Seranin
Systematic Name
Cyanidin 3,7-di-O-β-D-glucoside
Synonyms
LM ID
LMPK12010120
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161216
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/
Orchidaceae (#4747)
Magnoliopsida (#3398)
Anthocyanin patterns in european orchids and their taxonomic and phylogenetic relevance,
Phytochemistry, 1989

String Representations

InChiKey (Click to copy)
ULXBEUBSYSSVTP-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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](CO)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
71584
METABOLOMICS ID
FL7AACGL0011
PubChem CID
5491675

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.29
Molar Refractivity 145.94

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Created at
-
Updated at
29th Dec 2024