Structure Database (LMSD)
Common Name
Sinulobatin A
Systematic Name
Synonyms
3D model of Sinulobatin A
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
Sinularia nanolobata
(#668468)
Anthozoa
(#6101)
Diterpenoids,
Nat Prod Rep, 1999
Nat Prod Rep, 1999
DOI:
10.1039/A807278G
String Representations
InChiKey (Click to copy)
GPKYQTWWGVHMSD-XYTVEFIISA-N
InChi (Click to copy)
InChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1
SMILES (Click to copy)
[C@H]1(C)[C@]2([H])C[C@@H](OC(C)=O)[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(\C)/C)C1=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
365.25
Topological Polar Surface Area
43.37
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
4.92
Molar Refractivity
99.32
Admin
Created at
-
Updated at
14th Jun 2021