Structure Database (LMSD)

Systematic Name
Petunidin 3-(6''-p-coumarylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010360
Formula
C37H39O19
Exact Mass
Calculate m/z
787.20856
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)
ZGMRIMVMTYZQLM-TVCZZATHSA-O
InChi (Click to copy)
InChI=1S/C37H38O19/c1-50-23-9-16(8-20(41)28(23)43)35-24(12-19-21(52-35)10-18(40)11-22(19)53-36-33(48)31(46)29(44)25(13-38)55-36)54-37-34(49)32(47)30(45)26(56-37)14-51-27(42)7-4-15-2-5-17(39)6-3-15/h2-12,25-26,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t25-,26-,29-,30+,31+,32-,33-,34-,36-,37+/m1/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](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
FL7AAHGL0013
PubChem CID
44256965

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 664.91
Topological Polar Surface Area 310.42
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.27
Molar Refractivity 193.51

Admin

Created at
-
Updated at
13th Dec 2021