Structure Database (LMSD)

Systematic Name
Petunidin 3,7-di-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010367
Formula
C34H37O23
Exact Mass
Calculate m/z
813.17257
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)
KFNIYQMLDQZODP-JAHVNIELSA-O
InChi (Click to copy)
InChI=1S/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/p+1/t19-,20-,26-,27-,28+,29+,30-,31-,33-,34-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=CC2[O+]=C(C3C=C(O)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0020
PubChem CID
101949832

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 5
Aromatic Rings 3
Rotatable Bonds 16
Van der Waals Molecular Volume 674.07
Topological Polar Surface Area 370.86
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 23
logP 1.35
Molar Refractivity 184.75

Admin

Created at
-
Updated at
13th Dec 2021