Structure Database (LMSD)

Common Name
Haterumaimide J
Systematic Name
Synonyms
LM ID
LMPR0104030031
Formula
C20H30NO4Cl
Exact Mass
Calculate m/z
383.186337
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Labdane and halimane diterpenoids [PR010403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lissoclinum sp. (#3159528)
Ascidiacea (#7713)
Haterumaimides J and K, potent cytotoxic diterpene alkaloids from the ascidian Lissoclinum species,
Chem Letts, 2002

String Representations

InChiKey (Click to copy)
DGKIOEZTKWFUQC-JVQAHFPISA-N
InChi (Click to copy)
InChI=1S/C20H30ClNO4/c1-11-4-5-16-19(2,10-23)8-12(21)9-20(16,3)14(11)7-15(24)13-6-17(25)22-18(13)26/h12-16,23-24H,1,4-10H2,2-3H3,(H,22,25,26)/t12-,13+,14-,15-,16-,19-,20+/m0/s1
SMILES (Click to copy)
C1[C@@H](Cl)C[C@@](C)(CO)[C@@]2(CCC(=C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C)[H]

Other Databases

PubChem CID
10872679

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 370.93
Topological Polar Surface Area 86.63
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.25
Molar Refractivity 100.92

Admin

Created at
17th Oct 2024
Updated at
17th Oct 2024