Structure Database (LMSD)

Common Name
Arapaimol-B
Systematic Name
5β-Cholestane-2β,3α,7α,12α,26,27-hexol
Synonyms
LM ID
LMST04030005
Status
Active
Exact Mass
Calculate m/z
468.34509
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MHKBMAGLFQUWNK-WFCMISQWSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(CO)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)[C@H]1O

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 478.96
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.04
Molar Refractivity 129.10

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Created at
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Updated at
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