Structure Database (LMSD)

Systematic Name
Pelargonidin 3-sambubioside-5-glucoside
Synonyms
LM ID
LMPK12010025
Formula
C32H39O19
Exact Mass
Calculate m/z
727.20856
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)
NNEATHLRLZWIRN-MRBLLYQQSA-O
InChi (Click to copy)
InChI=1S/C32H38O19/c33-8-19-22(39)24(41)27(44)31(49-19)47-17-6-13(36)5-16-14(17)7-18(28(46-16)11-1-3-12(35)4-2-11)48-32-29(25(42)23(40)20(9-34)50-32)51-30-26(43)21(38)15(37)10-45-30/h1-7,15,19-27,29-34,37-44H,8-10H2,(H-,35,36)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)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
FL7AAAGL0011
PubChem CID
72734294

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 602.51
Topological Polar Surface Area 315.65
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.48
Molar Refractivity 173.44

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Created at
-
Updated at
2nd Dec 2021