Structure database (LMSD)

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LM IDLMST01040156
Common NameBaikalosterol
Systematic Name24-ethyl-26-norcholesta-5,22E,25-trien-3β-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 28:3;O
PubChem CID52931382
InChIKeySUKGHHZYOKXZRR-LZVHCVFPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O/c1-6-20(7-2)9-8-19(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6,8-10,19-20,22-26,29H,1,7,11-18H2,2-5H3/b9-8+/t19-,20?,22+,23+,24-,25+,26+,27+,28-/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(CC)C=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesH. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
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
 logP7.62Molar
Refractivity
123.99