Structure Database (LMSD)

Common Name
Delhpinidin 3-neohesperidoside
Systematic Name
Delhpinidin 3-(2rhamnosylglucoside)
Synonyms
LM ID
LMPK12010281
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
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)
YVVWRBPFRASKOD-MOEMVUQXSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-18(33)21(36)23(38)26(39-8)43-25-22(37)20(35)17(7-28)42-27(25)41-16-6-11-12(30)4-10(29)5-15(11)40-24(16)9-2-13(31)19(34)14(32)3-9/h2-6,8,17-18,20-23,25-28,33,35-38H,7H2,1H3,(H4-,29,30,31,32,34)/p+1/t8-,17+,18-,20+,21+,22-,23+,25+,26-,27+/m0/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](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0005
PubChem CID
5493095

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 2.09
Molar Refractivity 145.61

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Created at
-
Updated at
26th Oct 2021