Structure Database (LMSD)

Common Name
Gentiocyanin B
Systematic Name
Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside)
Synonyms
LM ID
LMPK12010190
Formula
C51H53O27
Exact Mass
Calculate m/z
1097.27743
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)
FRDGOYDIONPUGI-KNIPJBILSA-O
InChi (Click to copy)
InChI=1S/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(O)C=5)=O)O4)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[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0081
PubChem CID
101682299

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 3.83
Molar Refractivity 267.08

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Created at
-
Updated at
13th Dec 2021