Structure Database (LMSD)
Common Name
Haterumaimide O
Systematic Name
Synonyms
LM ID
LMPR0104030017
Formula
C22H30NO4Cl
Exact Mass
Calculate m/z
407.186337
Status
Active
3D model of Haterumaimide O
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)
LNPKRCWKHZHXIZ-KEBMHNAESA-N
InChi (Click to copy)
InChI=1S/C22H30ClNO4/c1-12-16(7-6-14-8-19(26)24-20(14)27)22(5)11-15(23)10-21(3,4)18(22)9-17(12)28-13(2)25/h6,15-18H,1,7-11H2,2-5H3,(H,24,26,27)/b14-6+/t15-,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=C3/C(=O)NC(=O)C/3)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
400.25
Topological Polar Surface Area
72.47
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
4.48
Molar Refractivity
108.54
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024