Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-ferulyl-2'''-sinapylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010186
Formula
C54H59O28
Exact Mass
Calculate m/z
1155.319295
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)
YDZFANGJNKDDKY-YYRJZIKASA-O
InChi (Click to copy)
InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,42-,43-,44-,45+,46+,47+,48-,50-,51-,52-,53-,54+/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C2C=CC(O)=C(OC)C=2)=O)O[C@H]1OC1C(C2C=C(O)C(O)=CC=2)=[O+]C2C=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2C=1)(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0077
PubChem CID
44256791

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 8
Aromatic Rings 5
Rotatable Bonds 21
Van der Waals Molecular Volume 989.30
Topological Polar Surface Area 436.40
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 28
logP 4.80
Molar Refractivity 283.31

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Created at
-
Updated at
9th Dec 2021