Structure database (LMSD)

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LM IDLMST03010001
Common NameVitamin D2 (W)
Systematic Name(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol
SynonymsErgocalciferol
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0351
PubChem CID5280793
KEGG IDC05441
HMDB IDHMDB0000900
CHEBI ID28934
SWISSLIPIDS IDSLM:000000463
CAYMAN ID11791
InChIKeyMECHNRXZTMCUDQ-RKHKHRCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-2
4-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6
H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C/[C@H](C
)C(C)C)/C[C@@H](O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
454.11Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.93Molar
Refractivity
126.15