Structure Database (LMSD)
Common Name
Haterumaimide H
Systematic Name
Synonyms
LM ID
LMPR0104030026
Formula
C20H28NO4Cl
Exact Mass
Calculate m/z
381.170687
Status
Active
3D model of Haterumaimide H
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)
Haterumaimides F-I, four new cytotoxic diterpene alkaloids from an ascidian Lissoclinum species.,
J Nat Prod, 2001
J Nat Prod, 2001
Pubmed ID:
11575950
String Representations
InChiKey (Click to copy)
QHHLSHYRRUPUFX-KHVISUPTSA-N
InChi (Click to copy)
InChI=1S/C20H28ClNO4/c1-10-5-15(24)17-19(2,3)8-11(21)9-20(17,4)13(10)7-14(23)12-6-16(25)22-18(12)26/h5,11-14,17,23H,6-9H2,1-4H3,(H,22,25,26)/t11-,12+,13-,14-,17-,20+/m0/s1
SMILES (Click to copy)
C1[C@@H](Cl)CC(C)(C)[C@]2([H])C(=O)C=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
26
Rings
3
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
368.29
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.17
Molar Refractivity
99.41
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024