Structure database (LMSD)

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LM IDLMST01031057
Common Name-
Systematic Namecholesta-5,24(28),25-trien-3β-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 28:3;O
PubChem CID128131
InChIKeyALRMOHDSPKRMGT-PXBBAZSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,1,3,7-8,10-17H2,2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)=C)CC[C@@]21[H])[H]
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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 Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
444.39Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.76Molar
Refractivity
124.06