Structure Database (LMSD)

O HO OH OH O OH O HO + O OH HO OH O OH
Systematic Name
Delphinidin 3-O-β-D-(6-O-(E)-p-coumaryl)galactopyranoside
Synonyms
LM ID
LMPK12010269
Formula
C30H27O14
Exact Mass
Calculate m/z
611.140085
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
DHTPVCYNNWQRMN-SANVHKNKSA-O
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26+,27+,28-,30-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2[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(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=12

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAGGA0010
PubChem CID
53390699

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 512.22
Topological Polar Surface Area 240.20
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.77
Molar Refractivity 152.84

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Created at
-
Updated at
13th Dec 2021