Structure database (LMSD)

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LM IDLMST03020005
Common Name1α,17α,21-trihydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1α,17α,21-
trihydroxy-20-oxo-22,23,24,25,26,27-hexanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R,17R)-1,3,17,21-tetrahydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-
one
Synonyms-
Exact Mass
362.2093 (neutral)    Calculate m/z:
FormulaC21H30O5
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0006
PubChem CID9547265
InChIKeyZECRGLYRELFXSW-LAMPCNEESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H30O5/c1-13-15(10-16(23)11-18(13)24)6-5-14-4-3-8-20(2)17(14)7-9-21(20,26)19(25)12-22/h5-6,16-18,22-24,26H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18+,20+,21+/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(CO)=O)(O)[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
368.17Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP2.95Molar
Refractivity
100.30