Structure Database (LMSD)

Common Name
Rogioldiol A
Systematic Name
Synonyms
LM ID
LMPR0104510001
Status
Active
Exact Mass
Calculate m/z
384.166391
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)
IKHMPNKZAQZLMJ-ZQMWVMSOSA-N
InChi (Click to copy)
InChI=1S/C20H33BrO2/c1-13-7-6-9-19(3,4)18(13)16(22)11-14(2)15-8-10-20(5,23)17(21)12-15/h11,15-18,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15?,16-,17+,18?,20-/m1/s1
SMILES (Click to copy)
C1([C@]([H])(O)/C=C(\C)/C2CC[C@@](C)(O)[C@@H](Br)C2)C(C)(C)CCCC1=C

References

Reference
Nat. Prod. Rep., 1999, 16, 209-219.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia (#99900)
Florideophyceae (#2806)
Diterpenoids,
Nat Prod Rep, 1999

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 361.42
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.85
Molar Refractivity 102.24

Admin

Created at
-
Updated at
23rd Jul 2021