Structure Database (LMSD)

Common Name
Colocynthenin E
Systematic Name
Synonyms
LM ID
LMST01010452
Formula
C31H48O9
Exact Mass
Calculate m/z
564.329835
Sum Composition
ST 31:4;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trichosanthes cucumeroides (#685054)
Magnoliopsida (#3398)
Lipid-Lowering Activities of Cucurbitacins Isolated from Trichosanthes cucumeroides and Their Synthetic Derivatives.,
J Nat Prod, 2020
Pubmed ID: 33269591

String Representations

InChiKey (Click to copy)
DOKSZSLDXMZOOW-SKCDPEBHSA-N
InChi (Click to copy)
InChI=1S/C31H48O9/c1-17(32)40-26(2,3)13-12-22(34)31(9,39)25-20(33)15-28(6)21-11-10-18(27(4,5)38)19(14-24(36)37)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,38-39H,11-16H2,1-9H3,(H,36,37)/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C(=O)C[C@]3(C)[C@]([H])([C@H](O)C[C@@]3(C)[C@]1([H])CC=C(C(C)(C)O)[C@@]2([H])CC(O)=O)[C@](O)(C)C(=O)CCC(OC(C)=O)(C)C

Other Databases

PubChem CID
162656498

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 573.69
Topological Polar Surface Area 158.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 4.75
Molar Refractivity 149.05

Admin

Created at
7th Jan 2021
Updated at
7th Jan 2021