Structure database (LMSD)

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LM IDLMST04030220
Common Name(25S)-dafachronic acid
Systematic Name(5α,25S)-3-oxocholestan-26-oic acid
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O3
PubChem CID25172310
CHEBI ID71607
InChIKeyVJABJEQGFJMMDO-SVXMJBLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1
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SMILES
C1CC(=O)C[C@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC[C@H](C)C(=O)O)CC[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.74Molar
Refractivity
120.04