Structure Database (LMSD)

Common Name
Rogioldiol A
Systematic Name
Synonyms
LM ID
LMPR0104510001
Formula
C20H33O2Br
Exact Mass
Calculate m/z
384.166391
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]
Obtusane diterpenoids [PR010451]

References

Taxonomy Information

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

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

Other Databases

PubChem CID
42608267

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