Structure Database (LMSD)

Systematic Name
Cyanidin 3-sambubioside-5-glucoside
Synonyms
LM ID
LMPK12010126
Formula
C32H39O20
Exact Mass
Calculate m/z
743.203475
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
OLBLWNPOURNBCY-MRBLLYQQSA-O
InChi (Click to copy)
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/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=C(O)C(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

CHEBI ID
138860
METABOLOMICS ID
FL7AACGL0017
PubChem CID
10197243

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 611.30
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.18
Molar Refractivity 175.11

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Created at
-
Updated at
2nd Dec 2021