Structure Database (LMSD)

Common Name
Haterumaimide K
Systematic Name
Synonyms
LM ID
LMPR0104030030
Formula
C22H32NO5Cl
Exact Mass
Calculate m/z
425.196902
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)
AFFPGKCUGKVLPW-QMPKQDNESA-N
InChi (Click to copy)
InChI=1S/C22H32ClNO5/c1-12-5-6-18-21(3,11-29-13(2)25)9-14(23)10-22(18,4)16(12)8-17(26)15-7-19(27)24-20(15)28/h14-18,26H,1,5-11H2,2-4H3,(H,24,27,28)/t14-,15+,16-,17-,18-,21-,22+/m0/s1
SMILES (Click to copy)
C1[C@@H](Cl)C[C@@](C)(COC(=O)C)[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
10993607

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings
Rotatable Bonds 6
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