Structure Database (LMSD)

Systematic Name
Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside]
Synonyms
LM ID
LMPK12010102
Formula
C39H43O22
Exact Mass
Calculate m/z
863.224605
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)
NKWMVPVTAGESHZ-AJOFZSTGSA-O
InChi (Click to copy)
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1/t22-,25-,26-,27+,28-,29+,30+,31+,32-,33-,35-,37-,38+,39-/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)CO4)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C5C=CC(O)=CC=5)=O)O4)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
FL7AACGA0008
PubChem CID
44256707

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 716.16
Topological Polar Surface Area 362.18
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 3.10
Molar Refractivity 206.31

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Created at
-
Updated at
28th Sep 2021