Structure Database (LMSD)

Systematic Name
Delphinidin 3-sophoroside-5-glucoside
Synonyms
LM ID
LMPK12010287
Formula
Exact Mass
Calculate m/z
789.208955
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JKIDZSBNUJBLGC-HAXOOBDZSA-O
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[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](CO)O2)=C1

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 0.54
Molar Refractivity 183.29

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Created at
-
Updated at
9th Dec 2021