Structure database (LMSD)

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LM IDLMST01040170
Common NameSutinasterol
Systematic Name26,26-dimethyl-5α-stigmasta-7,25(27)-dien-3β-ol
Synonyms24R-ethyl-26,26-dimethyl-3β-hydroxycholesta-7,25(27)-diene
Exact Mass
440.4018 (neutral)    Calculate m/z:
FormulaC31H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID5492463
InChIKeyALRMQDKADQHRGT-BARFHZGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H52O/c1-8-23(22(5)20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29,32H,5,8-11,13-19H2,1-4,6-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(=C)C(C)C)CC[C@@]4([H])C3=CC[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 Bonds7
 van der Waals
Molecular Volume
498.93Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.87Molar
Refractivity
137.87