Structure database (LMSD)

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LM IDLMPR04000003
Common NameHopane-29-acetate
Systematic NameHopane-29-acetate
Synonyms-
Exact Mass
470.4124 (neutral)    Calculate m/z:
FormulaC32H54O2
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)441680
METABOLOMICS ID-
KEGG IDC08627
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyQSIMBUYUBYRBSU-ALPBESCQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11
-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,
24+,25+,26-,27-,29+,30+,31-,32-/m1/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)COC(C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
515.30Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP8.96Molar
Refractivity
140.73    
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