Structure Database (LMSD)

Systematic Name
Pelargonidin 3,5-di-(6-acetylglucoside)
Synonyms
LM ID
LMPK12010045
Formula
C31H35O17
Exact Mass
Calculate m/z
679.18743
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)
MKERTHRUMOZXAQ-LWXMCBIJSA-O
InChi (Click to copy)
InChI=1S/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-43-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/p+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0031
PubChem CID
101916291

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 574.71
Topological Polar Surface Area 266.80
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.72
Molar Refractivity 163.37

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Created at
-
Updated at
9th Dec 2021