3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oyl-glycine
PubChem CID
101602537
Structure
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
Chemical Structure Depiction
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)
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)
ZXUWKFXQTSOVDY-FRVQLJSFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C26H43NO9S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
Accession ID
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
License
CC BY
Accession ID
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
License
CC BY
MoNA ID
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
MoNA ID
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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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank EuropeN-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycinehttps://massbank.eu/MassBank/Result.jsp?inchikey=ZXUWKFXQTSOVDY-FRVQLJSFSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseN-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycinehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27ZXUWKFXQTSOVDY-FRVQLJSFSA-N%27)
- Springer Nature
- Wikidata2-[[(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 acidhttps://www.wikidata.org/wiki/Q63396628
- PubChem
CONTENTS