Structure Database (LMSD)

Systematic Name
Delphinidn 3-galactoside-5-(6''-(E)-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010266
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/

String Representations

InChiKey (Click to copy)
QBLJGCXJENARAY-YHSNWSAUSA-O
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)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](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0007
PubChem CID
101996808

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
13th Dec 2021