Structure database (LMSD)

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LM IDLMST01010323
Common Name-
Systematic Name(25S)-5α-cholestan-3β,6β,15α,16β,26-pentol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:0;O5
PubChem CID52931335
InChIKeyLOHYQIICSUGJLE-ULEKDTFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2([H])C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.78Molar
Refractivity
127.20