Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010183
Formula
C52H55O27
Exact Mass
Calculate m/z
1111.29308
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)
CSWCMIODPBATKN-NELIWPSSSA-O
InChi (Click to copy)
InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O[C@H]2OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3C=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3C=2)O1)C(/C=C/C1C=C(OC)C(O)=CC=1)=O

Other Databases

CHEBI ID
178045
METABOLOMICS ID
FL7AACGL0074
PubChem CID
71719473

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 8
Aromatic Rings 5
Rotatable Bonds 19
Van der Waals Molecular Volume 945.91
Topological Polar Surface Area 438.17
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 4.48
Molar Refractivity 271.87

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Created at
-
Updated at
9th Dec 2021