Structure Database (LMSD)

Common Name
Gentiodelphin
Systematic Name
Delphinidin 3-glucoside-5,3'-di-(6-caffeoylglucoside)
Synonyms
LM ID
LMPK12010277
Formula
C51H53O28
Exact Mass
Calculate m/z
1113.272345
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)
CMHKKALEZOJWDP-JXKRDHHRSA-O
InChi (Click to copy)
InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(O)C(O)=CC=5)=O)O4)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(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)C=1

Other Databases

KEGG ID
C08641
CHEBI ID
5319
METABOLOMICS ID
FL7AAGGL0001
PubChem CID
441691

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 8
Aromatic Rings 5
Rotatable Bonds 18
Van der Waals Molecular Volume 937.40
Topological Polar Surface Area 469.40
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 28
logP 3.54
Molar Refractivity 268.74

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Created at
-
Updated at
13th Dec 2021