Structure database (LMSD)

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LM IDLMPR0105050001
Common NameOphiobolin A
Systematic Name-
Synonyms-
Exact Mass
400.2614 (neutral)    Calculate m/z:
FormulaC25H36O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Cheilanthane and ophiobolane sesterterpenoids [PR010505]
PubChem CID5281387
KEGG IDC09145
CHEBI ID7777
CAYMAN ID15381
InChIKeyMWYYLZRWWNBROW-BDZRSQQBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1
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SMILES
[C@]12(CC[C@]3(C)C[C@]4([H])[C@@](O)(C)CC(=O)[C@]4([H])C(C=O)=CC[C@@]13[H])[C@@H](C)C[C@H](/C=C(\C)/C)O2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
416.22Topological Polar
Surface Area
65.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.27Molar
Refractivity
113.79