Structure database (LMSD)

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LM IDLMST01040140
Common NameSpinasterol
Systematic NamePoriferasta-7,22E-dien-3β-ol
Synonyms24S-ethyl-5α-cholesta-7,22E-dien-3β-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:2;O
LIPIDBANK IDSST9101
PubChem CID5283663
InChIKeyJZVFJDZBLUFKCA-INYURWPISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](CC)C(C)C)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.09Molar
Refractivity
128.63