LIPID MAPS

Structure Database (LMSD)

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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

No other lipid differing only in stereochemistry/bond geometry found

Classification

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