Structure database (LMSD)

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LM IDLMST03030001
Common NameVitamin D4 (W)
Systematic Name(3S)-9,10-seco-5Z,7E,10(19)-ergostatrien-3-ol
Synonyms22,23-dihydroergocalciferol
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D4 and derivatives [ST0303]
LIPIDBANK IDVVD0415
PubChem CID5460703
CHEBI ID33237
CAYMAN ID22471
InChIKeyDIPPFEXMRDPFBK-JPWDPSJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O/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/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-
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)CC[C@H](C)C(
C)C)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
456.75Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.15Molar
Refractivity
126.25