Structure Database (LMSD)

Common Name
Petanin
Systematic Name
Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-α-rhamnopyranosyl)-β-glucopyranoside]-5-O-β-glucopyranoside
Synonyms
LM ID
LMPK12010362
Formula
C43H49O23
Exact Mass
Calculate m/z
933.26647
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
BXEZTCOKOLHMKY-PJUZUSDESA-O
InChi (Click to copy)
InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

CHEBI ID
80431
METABOLOMICS ID
FL7AAHGL0015
PubChem CID
44256967

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 791.51
Topological Polar Surface Area 371.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.55
Molar Refractivity 227.29

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Created at
-
Updated at
15th Oct 2021