Structure Database (LMSD)

Common Name
9-Hydroxy-helminthosporol
Systematic Name
Synonyms
LM ID
LMPR0103810001
Status
Active
Exact Mass
Calculate m/z
252.172545
Formula
C15H24O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Sativane sesquiterpenoids [PR010381]

String Representations

InChiKey (Click to copy)
QFJIUZRBPKWCLG-ABHRYQDASA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-9-10(7-16)13-11(14(2,3)18)5-6-15(9,4)12(13)8-17/h7,11-13,17-18H,5-6,8H2,1-4H3/t11-,12-,13-,15-/m0/s1
SMILES (Click to copy)
C(=O)C1[C@H]2[C@@H](C(O)(C)C)CC[C@](C)([C@H]2CO)C=1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pyrenophora dematioidea (#139229)
Dothideomycetes (#147541)
Natural sesquiterpenoids.,
Nat Prod Rep, 2003
Pubmed ID: 12964835

Other Databases

CHEBI ID
168504
PubChem CID
11128786

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 264.43
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.50
Molar Refractivity 70.96

Admin

Created at
-
Updated at
19th Jul 2021