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3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine

PubChem CID
101602537
Structure
3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine_small.png
3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine_3D_Structure.png
Molecular Formula
Synonyms
  • ST 24:1;O5;G;S
  • Q63396628
  • 3alpha-sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine
Molecular Weight
545.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

ZXUWKFXQTSOVDY-FRVQLJSFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H43NO9S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
545.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
545.26585312 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
545.26585312 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
179 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
983
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 8
View All
Authors
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
Instrument
JMS-T100LP, JEOL
Instrument Type
LC-ESI-TOF
MS Level
MS
Ionization Mode
NEGATIVE
Ionization
ESI
Top 5 Peaks

271.62 999

544.25 535

272.12 302

112.98 193

545.26 184

Thumbnail
Thumbnail
License
CC BY
2 of 8
View All
Authors
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
Instrument
JMS-T100LP, JEOL
Instrument Type
LC-ESI-TOF
MS Level
MS
Ionization Mode
NEGATIVE
Ionization
ESI
Top 5 Peaks

544.25 999

271.62 464

74.01 452

469.22 329

545.26 318

Thumbnail
Thumbnail
License
CC BY

4.1.2 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
563.29968
Ionization Mode
positive
Retention Time
1.75
Top 5 Peaks

448.3058 100

563.2997 0.50

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Thumbnail
2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
544.25858
Ionization Mode
negative
Retention Time
1.75
Top 5 Peaks

544.2586 100

96.9601 10.01

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6 Literature

6.1 Consolidated References

6.2 Springer Nature References

6.3 Chemical Co-Occurrences in Literature

7 Information Sources

CONTENTS