Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6'',6'''-dicaffeylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010182
Formula
C51H53O27
Exact Mass
Calculate m/z
1097.27743
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/

String Representations

InChiKey (Click to copy)
QROHSXUMSFREKB-RPCOPJSUSA-O
InChi (Click to copy)
InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/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=CC(O)=C(O)C=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(O)C(O)=CC=1)=O

Other Databases

CHEBI ID
178044
METABOLOMICS ID
FL7AACGL0073
PubChem CID
100930184

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 8
Aromatic Rings 5
Rotatable Bonds 18
Van der Waals Molecular Volume 928.61
Topological Polar Surface Area 449.17
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 27
logP 4.18
Molar Refractivity 266.98

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Created at
-
Updated at
9th Dec 2021