Structure Database (LMSD)

Systematic Name
Delphinidin 3-glucoside-5-(6-caffeoylglucoside)-3'-(6-(E)-p-coumaroylglucoside)
Synonyms
LM ID
LMPK12010344
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)
NGHBISJTUIJEBT-JXKRDHHRSA-O
InChi (Click to copy)
InChI=1S/C51H52O27/c52-17-33-39(61)42(64)45(67)51(76-33)75-32-16-25-29(14-24(54)15-30(25)73-49-46(68)43(65)40(62)34(77-49)18-71-37(59)10-5-21-3-8-26(55)27(56)11-21)72-48(32)22-12-28(57)38(60)31(13-22)74-50-47(69)44(66)41(63)35(78-50)19-70-36(58)9-4-20-1-6-23(53)7-2-20/h1-16,33-35,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC2=C(O)C(O)=CC(=C2)C2=[O+]C3C=C(O)C=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=3C=C2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)(/C=C/C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL7AAGGL0068
PubChem CID
101701425

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
21st Dec 2021