Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR04000002
Common Name22-Hopanol
Systematic Name22-Hopanol
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)164874
METABOLOMICS ID-
KEGG IDC06309
HMDB ID-
YMDB ID-
CHEBI ID36484
InChIKeyPNJBOAVCVAVRGR-UDCAXGDQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12
-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24
+,27-,28-,29+,30+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@H](CC[C@@]1
2C)C(C)(C)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
474.55Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.54Molar
Refractivity
131.26    
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