Structure Database (LMSD)

Common Name
9-Hydroxy-helminthosporol
Systematic Name
Synonyms
LM ID
LMPR0103810001
Formula
C15H24O3
Exact Mass
Calculate m/z
252.172545
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

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

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