Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-p-coumarylsambubioside)
Synonyms
LM ID
LMPK12010141
Formula
C35H35O17
Exact Mass
Calculate m/z
727.18743
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)
KMIJRKZNTFVLAI-YONICNLVSA-O
InChi (Click to copy)
InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/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/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0032
PubChem CID
44256746

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 612.73
Topological Polar Surface Area 280.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.96
Molar Refractivity 180.34

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Created at
-
Updated at
2nd Dec 2021