Structure Database (LMSD)
Common Name
Haterumaimide P
Systematic Name
Synonyms
LM ID
LMPR0104030016
Formula
C20H30NO3Cl
Exact Mass
Calculate m/z
367.191422
Status
Curated
3D model of Haterumaimide P
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)
SRDHHMUVZQNDOM-LSDPYLOXSA-N
InChi (Click to copy)
InChI=1S/C20H30ClNO3/c1-11-14(6-5-12-7-17(24)22-18(12)25)20(4)10-13(21)9-19(2,3)16(20)8-15(11)23/h12-16,23H,1,5-10H2,2-4H3,(H,22,24,25)/t12?,13-,14-,15-,16-,20+/m0/s1
SMILES (Click to copy)
C1[C@@H](Cl)CC(C)(C)[C@]2([H])C[C@H](O)C(=C)[C@H](CCC3C(=O)NC(=O)C3)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
362.14
Topological Polar Surface Area
66.40
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.99
Molar Refractivity
99.02
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024