Structure database (LMSD)

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LM IDLMST01040172
Common Name24-allenyl-cholesterol
Systematic Namecholesta-5,24(28),28-trien-3β-ol
Synonyms-
Exact Mass
410.3549 (neutral)    Calculate m/z:
FormulaC29H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:3;O
PubChem CID13288063
InChIKeyFNCTWJAIYWHSQR-VEVYEIKRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H46O/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/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/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)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 Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
461.69Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.00Molar
Refractivity
127.60