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
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 05:54:58 GMT 2025
Edited
by admin
on Wed Apr 02 05:54:58 GMT 2025
Record UNII
EU2GIU96Q7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
25-HYDROXYVITAMIN D3 3.BETA.-SULFATE
Common Name English
25-HYDROXYVITAMIN D3 3-SULFATE
Preferred Name English
25OHD3-S
Common Name English
1H-INDENE-1-PENTANOL, OCTAHYDRO-.ALPHA.,.ALPHA.,.EPSILON.,7A-TETRAMETHYL-4-((2Z)-2-((5S)-2-METHYLENE-5-(SULFOOXY)CYCLOHEXYLIDENE)ETHYLIDENE)-, (.EPSILON.R,1R,3AS,4E,7AR)-
Systematic Name English
(.EPSILON.R,1R,3AS,4E,7AR)-OCTAHYDRO-.ALPHA.,.ALPHA.,.EPSILON.,7A-TETRAMETHYL-4-((2Z)-2-((5S)-2-METHYLENE-5-(SULFOOXY)CYCLOHEXYLIDENE)ETHYLIDENE)-1H-INDENE-1-PENTANOL
Systematic Name English
25OHD3-3-O-SULFATE
Common Name English
Code System Code Type Description
CAS
99447-30-0
Created by admin on Wed Apr 02 05:54:58 GMT 2025 , Edited by admin on Wed Apr 02 05:54:58 GMT 2025
PRIMARY
PUBCHEM
20839185
Created by admin on Wed Apr 02 05:54:58 GMT 2025 , Edited by admin on Wed Apr 02 05:54:58 GMT 2025
PRIMARY
FDA UNII
EU2GIU96Q7
Created by admin on Wed Apr 02 05:54:58 GMT 2025 , Edited by admin on Wed Apr 02 05:54:58 GMT 2025
PRIMARY
Related Record Type Details
TRANSPORTER -> SUBSTRATE
TRANSPORTER -> SUBSTRATE
TRANSPORTER -> SUBSTRATE
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA
PARENT -> METABOLITE
BILE