Structure database (LMSD)

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LM IDLMST05020018
Common Name3α,7α,12α-trihydroxy-5α-cholan-24-yl sulfate
Systematic Name3α,7α,12α-trihydroxy-5α-cholan-24-yl hydrogen sulfate
Synonyms5α-Cholan-3α,7α,12α-triol 24-sulfate; Petromyzonol 24-sulfate
Exact Mass
474.2651 (neutral)    Calculate m/z:
FormulaC24H42O7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID5200193
KEGG IDC16259
CHEBI ID50109
InChIKeyBKZKSSHAWFCVDU-JLIFGLSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18
)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t
14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
SMILESC1[C@@]2(C)[C@@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@]2(C)[C@@]([H])(
[C@H](C)CCCOS(O)(=O)=O)CC[C@@]32[H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
454.36Topological Polar
Surface Area
124.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP5.58Molar
Refractivity
121.83