Structure Database (LMSD)

Systematic Name
Pelargonidin 3-sambubioside
Synonyms
LM ID
LMPK12010017
Formula
C26H29O14
Exact Mass
Calculate m/z
565.155735
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)
NKUOSFBSKVBOJC-AOBOYTTNSA-O
InChi (Click to copy)
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/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)=C1

Other Databases

CHEBI ID
74809
METABOLOMICS ID
FL7AAAGL0003
PubChem CID
71627264

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 467.12
Topological Polar Surface Area 234.43
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.29
Molar Refractivity 137.66

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Created at
-
Updated at
2nd Dec 2021