Structure Database (LMSD)

Systematic Name
Petunidin 3-(6''-p-coumarylglucoside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010361
Formula
C40H41O22
Exact Mass
Calculate m/z
873.208955
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)
ZCJAIHSCFUFLJV-JBLAEWIGSA-O
InChi (Click to copy)
InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32+,33-,34+,35-,36-,37-,39-,40+/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](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0014
PubChem CID
44256966

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 737.90
Topological Polar Surface Area 353.79
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 3.29
Molar Refractivity 209.63

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Created at
-
Updated at
13th Dec 2021