Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-(6-O-(E)-feruloyl-β-D-glucopyranosyl)-2-O-β-D-xylopyranosyl-β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010221
Formula
C42H47O23
Exact Mass
Calculate m/z
919.25082
Status
Active
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)
MUQNMJSHMPEZCV-WRXURUDDSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31+,32-,33-,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](OC3C(C4C=C(O)C(O)=CC=4)=[O+]C4=CC(O)=CC(O)=C4C=3)O2)O1)(/C=C/C1C=CC(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0112
PubChem CID
44256826

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 774.21
Topological Polar Surface Area 371.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.51
Molar Refractivity 222.58

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Created at
-
Updated at
29th Sep 2021