Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[β-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010205
Formula
C55H61O29
Exact Mass
Calculate m/z
1185.32986
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/
Phalaenopsis (#36459)
Magnoliopsida (#3398)
Acylated cyanidin glycosides in the red-purple flowers of Phalaenopsis,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
XOYAXTMVHJXJIK-BKJIKSQOSA-O
InChi (Click to copy)
InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)61)5-9-39(59)76-20-37-44(64)47(67)49(69)53(83-37)78-25-16-28(58)26-18-35(81-55-50(70)46(66)43(63)36(19-56)82-55)52(79-29(26)17-25)24-7-8-27(57)30(15-24)80-54-51(71)48(68)45(65)38(84-54)21-77-40(60)10-6-23-13-33(74-3)42(62)34(14-23)75-4/h5-18,36-38,43-51,53-56,63-71H,19-21H2,1-4H3,(H3-,57,58,59,60,61,62)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,51-,53-,54-,55-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)O2)C=C2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=12

Other Databases

METABOLOMICS ID
FL7AACGL0096
PubChem CID
44256810

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1015.39
Topological Polar Surface Area 445.63
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 29
logP 4.45
Molar Refractivity 289.96

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Created at
-
Updated at
21st Dec 2021