Structure database (LMSD)

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LM IDLMST01040155
Common Name5-Dehydro-avenasterol
Systematic Name24Z-ethylidene-cholesta-5,7-dien-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 CID44263331
HMDB IDHMDB06852
InChIKeyXPRWWANUPMYKMF-HVEGQNEHSA-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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C12=CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC/C(=C/C)/C(C)C)CC[C@@]21[H]
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StatusActive
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
 logP8.15Molar
Refractivity
128.68