Structure Database (LMSD)
Common Name
Haterumaimide N
Systematic Name
Synonyms
LM ID
LMPR0104030018
Formula
C22H32NO5Cl
Exact Mass
Calculate m/z
425.196902
Status
Active
3D model of Haterumaimide N
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lissoclinum sp.
(#3159528)
Ascidiacea
(#7713)
Cytotoxic labdane alkaloids from an ascidian Lissoclinum sp.: isolation, structure elucidation, and structure-activity relationship.,
Bioorg Med Chem, 2006
Bioorg Med Chem, 2006
Pubmed ID:
16854586
String Representations
InChiKey (Click to copy)
TWAFDACXJSRHJO-PHVKILSFSA-N
InChi (Click to copy)
InChI=1S/C22H32ClNO5/c1-11-15(7-16(26)14-6-19(27)24-20(14)28)22(5)10-13(23)9-21(3,4)18(22)8-17(11)29-12(2)25/h13-18,26H,1,6-10H2,2-5H3,(H,24,27,28)/t13-,14+,15-,16-,17-,18-,22+/m0/s1
SMILES (Click to copy)
C1[C@@H](Cl)CC(C)(C)[C@]2([H])C[C@H](OC(C)=O)C(=C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
411.68
Topological Polar Surface Area
92.70
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
3.82
Molar Refractivity
110.47
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024