Structure Database (LMSD)

Common Name
Hopane-29-acetate
Systematic Name
Hopane-29-acetate
Synonyms
LM ID
LMPR04000003
Formula
C32H54O2
Exact Mass
Calculate m/z
470.41238
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

String Representations

InChiKey (Click to copy)
QSIMBUYUBYRBSU-ALPBESCQSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(C([H])(C)COC(=O)C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C

Other Databases

KEGG ID
C08627
CHEBI ID
5760
PubChem CID
441680

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 515.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 8.96
Molar Refractivity 140.73

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Created at
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Updated at
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