Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-glucoside
Synonyms
LM ID
LMPK12010170
Formula
C53H57O27
Exact Mass
Calculate m/z
1125.30873
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)
VYROXVUTZWOIEB-IZZJVOEUSA-O
InChi (Click to copy)
InChI=1S/C53H56O27/c1-69-33-12-22(4-8-28(33)57)5-10-39(60)72-21-38-44(65)46(67)50(80-52-49(41(62)30(59)20-73-52)79-40(61)11-6-23-13-34(70-2)42(63)35(14-23)71-3)53(78-38)76-36-18-26-31(74-48(36)24-7-9-27(56)29(58)15-24)16-25(55)17-32(26)75-51-47(68)45(66)43(64)37(19-54)77-51/h4-18,30,37-38,41,43-47,49-54,59,62,64-68H,19-21H2,1-3H3,(H4-,55,56,57,58,60,61,63)/p+1/t30-,37-,38-,41+,43-,44-,45+,46+,47-,49-,50-,51-,52+,53-/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](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0061
PubChem CID
101920650

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 8
Aromatic Rings 5
Rotatable Bonds 20
Van der Waals Molecular Volume 963.21
Topological Polar Surface Area 416.17
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 27
logP 5.15
Molar Refractivity 276.79

Admin

Created at
-
Updated at
9th Dec 2021