Structure database (LMSD)

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LM IDLMST03020013
Common Name1α-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid / calcitroic acid
Systematic Name(5Z,7E)-(1S,3R)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic
acid
Synonyms-
Exact Mass
374.2457 (neutral)    Calculate m/z:
FormulaC23H34O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0014
PubChem CID9547273
CHEBI ID47828
SWISSLIPIDS IDSLM:000000482
InChIKeyMBLYZRMZFUWLOZ-ZTIKAOTBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(
24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-
7-/t14-,18-,19-,20+,21+,23-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC(=O)O)([H])[C@@]3(C)C
CC\2)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
393.98Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
107.17