Structure database (LMSD)

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LM IDLMST03020025
Common Name1α-hydroxy-26,27-dinorvitamin D3 25-carboxylic acid / 1α-hydroxy-26,27-
dinorcholecalciferol 25-carboxylic acid
Systematic Name(5Z,7E)-(1S,3R)-1,3-dihydroxy-25-homo-9,10-seco-5,7,10(19)-cholatrien-25-oic
acid
Synonyms-
Exact Mass
402.2770 (neutral)    Calculate m/z:
FormulaC25H38O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0026
PubChem CID9547285
InChIKeyFMONOGKOJOGACR-LIWPMISOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H38O4/c1-16(6-4-8-24(28)29)21-11-12-22-18(7-5-13-25(21,22)3)9-10-19-14-20(26)15-23(27)17(19)2/h9-10,16,20-23,26-27H,2,4-8,11-15H2,1,3H3,(H,28,29)/b18-9+,19-10-/t16-,20-,21-,22+,23+,25-/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(=O)O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
428.58Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.59Molar
Refractivity
116.40