U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H44O5S
Molecular Weight 480.7
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of 25-HYDROXYVITAMIN D3 3.BETA.-SULFATE

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@H](CCC3=C)OS(O)(=O)=O

InChI

InChIKey=ABCWYYHMKLOVPI-DTOXIADCSA-N
InChI=1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H44O5S
Molecular Weight 480.7
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
EU2GIU96Q7
Record Status Validated (UNII)
Record Version