Structure Database (LMSD)

Common Name
Sinulobatin A
Systematic Name
Synonyms
LM ID
LMPR0104410001
Status
Active
Exact Mass
Calculate m/z
342.219495
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia nanolobata (#668468)
Anthozoa (#6101)
Diterpenoids,
Nat Prod Rep, 1999

Other Databases

CHEBI ID
PubChem CID

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