Structure Database (LMSD)

Systematic Name
Cyanidin 3-sophoroside
Synonyms
LM ID
LMPK12010115
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
SXYMMDGPXYVCER-WGNLCONDSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=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)=C1

Other Databases

KEGG ID
C16306
CHEBI ID
80438
METABOLOMICS ID
FL7AACGL0006
PubChem CID
11169452

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.64
Molar Refractivity 145.84

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Created at
-
Updated at
9th Dec 2021