Structure database (LMSD)

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LM IDLMST01010294
Common NameHipposterol
Systematic Name5,6-seco-cholest-7-en-3β,5β,6-triol
Synonyms-
Exact Mass
420.3603 (neutral)    Calculate m/z:
FormulaC27H48O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:0;O3
PubChem CID14163205
InChIKeyIQSTZRCIVTWSDM-XLPQHYNXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1
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SMILES
C1(=C/CO)\[C@]2([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]2(C)CC[C@]\1([H])[C@@]1(C)CC[C@H](O)C[C@@H]1O
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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 Atoms30Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
462.31Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.58Molar
Refractivity
125.55