Structure Database (LMSD)

Common Name
Sachaliside 2
Systematic Name
Synonyms
LM ID
LMPK12020045
Formula
C30H32O12
Exact Mass
Calculate m/z
584.18938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DUZQFCJYWSXVJS-HNQHAUQVSA-N
InChi (Click to copy)
InChI=1S/C30H32O12/c31-13-24-26(37)27(38)28(39)30(42-24)41-22-12-23-18(11-21(35)29(40-23)15-6-9-19(33)20(34)10-15)25(36)17(22)3-1-2-14-4-7-16(32)8-5-14/h1-2,4-10,12,21,24,26-39H,3,11,13H2/b2-1+/t21-,24+,26+,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=2C(O)=C1C/C=C/C1C=CC(O)=CC=1

Other Databases

METABOLOMICS ID
FL63ACGN0001
PubChem CID
639294

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 512.14
Topological Polar Surface Area 213.90
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 2.98
Molar Refractivity 149.76

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Created at
-
Updated at
15th Oct 2021