Structure Database (LMSD)

Common Name
Awobanin
Systematic Name
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010297
Formula
C36H37O19
Exact Mass
Calculate m/z
773.19291
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/
Vitis (#3603)
Magnoliopsida (#3398)
High-pressure liquid chromatographic separation of 3-glucosides, 3,5-diglucosides, 3-(6-O-p-coumaryl)glucosides and 3-(6-O-p-coumarylglucoside)-5-glucosides of anthocyanidins,
J Chromatog A, 1978

String Representations

InChiKey (Click to copy)
HXWHJZIJSNBCJX-QHVGLBQHSA-O
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0021
PubChem CID
90478740

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 647.61
Topological Polar Surface Area 321.42
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 2.96
Molar Refractivity 188.62

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Created at
-
Updated at
11th Sep 2021