LIPID MAPS

Structure Database (LMSD)

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Common Name

Haterumaimide I

Systematic Name

Synonyms

LM ID

LMPR0104030027

Formula

C₂₀H₂₈NO₄Cl

Exact Mass

Calculate m/z

381.170687

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

Lissoclinum sp. (#3159528)

Ascidiacea (#7713)

Haterumaimides F-I, four new cytotoxic diterpene alkaloids from an ascidian Lissoclinum species.,
J Nat Prod, 2001

Pubmed ID: 11575950

DOI: 10.1021/np010066n

String Representations

InChiKey (Click to copy)

UJSKCGOTHYDOCV-LCIZUERQSA-N

InChi (Click to copy)

InChI=1S/C20H28ClNO4/c1-18(2)7-10(21)8-19(3)14-6-13(11-5-15(24)22-17(11)25)26-20(14,4)9-12(23)16(18)19/h10-11,13-14,16H,5-9H2,1-4H3,(H,22,24,25)/t10-,11+,13-,14+,16-,19+,20-/m0/s1

SMILES (Click to copy)

[C@H]12C[C@@H]([C@]3([H])C(=O)NC(=O)C3)O[C@@]1(C)CC(=O)[C@@]1([H])C(C)(C)C[C@H](Cl)C[C@@]12C

Other Databases

PubChem CID

11783867

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 358.57

Topological Polar Surface Area 74.54

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 3.69

Molar Refractivity 98.05

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Created at

17th Oct 2024

Updated at