Structure database (LMSD)

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LM IDLMST03010029
Common Name24-hydroxyvitamin D2 / 24-hydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,24-diol
Synonyms-
Exact Mass
412.3341 (neutral)    Calculate m/z:
FormulaC28H44O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0367
PubChem CID6443813
InChIKeyHVAVRRBYXYEBNC-RKULPTJNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10+,23-11-/t21-,24+,25-,26+,27-,28?/m1/s1
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SMILES
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(O)(C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
462.90Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.33Molar
Refractivity
128.13