LIPID MAPS

Structure Database (LMSD)

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Common Name

Neocucurbitacin E

Systematic Name

Synonyms

LM ID

LMST01010451

Formula

C₃₁H₄₆O₈

Exact Mass

Calculate m/z

546.31927

Sum Composition

ST 31:5;O8

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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)

HEOGQIJKUVAZLD-SKCDPEBHSA-N

InChi (Click to copy)

InChI=1S/C31H46O8/c1-17(32)38-26(2,3)13-12-22(34)31(9,37)25-20(33)15-28(6)21-11-10-18-19(14-24(36)39-27(18,4)5)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,37H,11-16H2,1-9H3/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=C1C(C)(C)OC(=O)C[C@@]21[H])[C@](O)(C)C(=O)CCC(OC(C)=O)(C)C

Other Databases

PubChem CID

162661154

Calculated Physicochemical Properties

Heavy Atoms 39

Rings 4

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 552.54

Topological Polar Surface Area 129.27

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 8

logP 5.23

Molar Refractivity 145.28

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Created at

7th Jan 2021

Updated at