Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-(Z)-caffeylsambubioside)
Synonyms
LM ID
LMPK12010215
Formula
C35H35O18
Exact Mass
Calculate m/z
743.182345
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)
XGQPXBKBCOHIQI-YONICNLVSA-O
InChi (Click to copy)
InChI=1S/C35H34O18/c36-16-9-20(39)17-11-25(32(50-24(17)10-16)15-3-5-19(38)22(41)8-15)51-35-33(53-34-31(47)28(44)23(42)12-49-34)30(46)29(45)26(52-35)13-48-27(43)6-2-14-1-4-18(37)21(40)7-14/h1-11,23,26,28-31,33-35,42,44-47H,12-13H2,(H5-,36,37,38,39,40,41,43)/p+1/t23-,26-,28+,29-,30+,31-,33-,34+,35-/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](COC(/C=C\C4=CC=C(O)C(O)=C4)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0106
PubChem CID
44256820

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 621.52
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.67
Molar Refractivity 182.00

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Created at
-
Updated at
9th Dec 2021