Structure Database (LMSD)

Common Name
Haterumaimide A
Systematic Name
Synonyms
LM ID
LMPR0104030019
Formula
C22H31NO5Cl2
Exact Mass
Calculate m/z
459.15793
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 A-E, five new dichlorolissoclimide-type diterpenoids from an ascidian, Lissoclinum sp.,
Heterocycles, 2000

String Representations

InChiKey (Click to copy)
UUYRHGFLYNZBNK-PACQXOTKSA-N
InChi (Click to copy)
InChI=1S/C22H31Cl2NO5/c1-10-13(7-15(27)12-6-18(28)25-20(12)29)22(5)9-14(23)19(24)21(3,4)17(22)8-16(10)30-11(2)26/h12-17,19,27H,1,6-9H2,2-5H3,(H,25,28,29)/t12-,13+,14-,15+,16+,17+,19+,22-/m1/s1
SMILES (Click to copy)
C1[C@@H](Cl)[C@H](Cl)C(C)(C)[C@]2([H])C[C@H](OC(C)=O)C(=C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C

Other Databases

PubChem CID
10742615

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 426.89
Topological Polar Surface Area 92.70
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 116.01

Admin

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