Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-malonylglucoside)-5-malonylglucoside
Synonyms
LM ID
LMPK12010296
Formula
C33H35O23
Exact Mass
Calculate m/z
799.15692
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)
YUUVWWMPUDXXPV-QVSLJVSESA-O
InChi (Click to copy)
InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18-,19-,25-,26-,27+,28+,29-,30-,32-,33-/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(CC(O)=O)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0020
PubChem CID
11972331

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 5
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 656.77
Topological Polar Surface Area 381.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 1.05
Molar Refractivity 179.86

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Created at
-
Updated at
13th Dec 2021