Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR04000029
Common Name2-methyl-hopane-17β,21β-homohopanol
Systematic Name-
Synonyms-
Exact Mass
456.4331 (neutral)    Calculate m/z:
FormulaC32H56O
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608336
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyFTXJLYQOMVYDFG-BAEAMZJOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H56O/c1-21-19-28(3,4)25-13-17-32(8)27(30(25,6)20-21)10-9-26-29(5)15-
11-23(22(2)14-18-33)24(29)12-16-31(26,32)7/h21-27,33H,9-20H2,1-8H3/t21?,22?,23?,
24?,25?,26?,27?,29-,30-,31+,32+/m0/s1
SMILESCC1(C)CC(C)C[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCC(C3CC[C@@]12C)C(C)CCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
509.15Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP9.03Molar
Refractivity
140.35    
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