Structure Database (LMSD)

Systematic Name
Delphinidin 3,7,3'-triglucoside
Synonyms
LM ID
LMPK12010290
Status
Active
Exact Mass
Calculate m/z
789.208955
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VHSJCOIXEZIXCZ-KCRRSQHJSA-O
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)49-10-3-12(37)11-5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(50-14(11)4-10)9-1-13(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 646.18
Topological Polar Surface Area 376.34
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 22
logP 0.18
Molar Refractivity 183.39

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Created at
-
Updated at
1st Dec 2021