Structure database (LMSD)

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LM IDLMST03010055
Common Name1α,24,25,28-tetrahydroxyvitamin D2 / 1α,24,25,28-tetrahydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25,28-pentol
Synonyms-
Exact Mass
460.3189 (neutral)    Calculate m/z:
FormulaC28H44O5
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0403
PubChem CID9547256
InChIKeySANQIAQVFWELQI-HTCFJHBOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O5/c1-18(12-14-28(33,17-29)26(3,4)32)23-10-11-24-20(7-6-13-27(23,
24)5)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,
15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/t18-,22-,23-,24+,25+,27-,28+/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@](CO)(O)C(O)(C
)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
489.27Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP5.24Molar
Refractivity
133.90