Structure Database (LMSD)

Systematic Name
Petunidin 3,7-di-glucoside
Synonyms
LM ID
LMPK12010368
Formula
C28H33O17
Exact Mass
Calculate m/z
641.17178
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)
MNCKYQWHIPYWMI-ZUUMSKAQSA-O
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-12(31)4-10(5-14(11)42-26)41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0021
PubChem CID
100987512

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 528.09
Topological Polar Surface Area 284.12
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.30
Molar Refractivity 152.49

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Created at
-
Updated at
13th Dec 2021