LIPID MAPS

Structure Database (LMSD)

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Common Name

Hexanorisocucurbitacin D

Systematic Name

Synonyms

LM ID

LMST01010456

Formula

C₂₄H₃₄O₅

Exact Mass

Calculate m/z

402.240626

Sum Composition

ST 24:4;O5

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

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

DOI: 10.1021/acs.jnatprod.0c00364

String Representations

InChiKey (Click to copy)

RKYRHTLYIGVTOJ-NITOUSFVSA-N

InChi (Click to copy)

InChI=1S/C24H34O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14,16-17,19-20,27,29H,8-11H2,1-6H3/t14-,16-,17+,19+,20-,22+,23-,24+/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)[C@H](O)C(=O)C[C@@]21[H])C(=O)C

Other Databases

PubChem CID

162645105

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 407.71

Topological Polar Surface Area 91.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 3.44

Molar Refractivity 108.86

Admin

Created at

7th Jan 2021

Updated at