Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-(E)-p-coumarylsambubioside)-5-glucoside
Synonyms
LM ID
LMPK12010169
Formula
C41H45O22
Exact Mass
Calculate m/z
889.240255
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)
JSYDBTWJIIAZPU-NEVABJEQSA-O
InChi (Click to copy)
InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/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/C4C=CC(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
FL7AACGL0060
PubChem CID
6602295

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 748.12
Topological Polar Surface Area 362.18
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 3.15
Molar Refractivity 216.12

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Created at
-
Updated at
9th Dec 2021