3,7,12-Trioxocholan-24-oic acid
PubChem CID
2975
Structure
Molecular Formula
Synonyms
- 3,7,12-Trioxocholan-24-oic acid
- 7276-59-7
- DTXSID00859116
- 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
- Maybridge3_002984
Molecular Weight
402.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OHXPGWPVLFPUSM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H34O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
7276-59-7
- 3,7,12-Trioxocholan-24-oic acid
- 7276-59-7
- DTXSID00859116
- 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
- Maybridge3_002984
- CHEMBL4093171
- SCHEMBL11911897
- DTXCID20207099
- HMS1439H14
- ALBB-025019
- AKOS015998299
- IDI1_014371
- cholan-24-oic acid, 3,7,12-trioxo-
- LS-08303
- SY057949
- DB-056504
- 4-{9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
402.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
402.24062418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
402.24062418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
88.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
756
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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 2021.10.14)
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
68.98 999
401.23 463
803.48 347
89.01 213
804.49 188
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
401.23 999
402.24 306
433.26 178
803.48 176
434.27 97
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OHXPGWPVLFPUSM-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSTox3,7,12-Trioxocholan-24-oic acidhttps://comptox.epa.gov/dashboard/DTXSID00859116CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe3,7,12-Trioxo-5a-cholan-24-oic acidhttps://massbank.eu/MassBank/Result.jsp?inchikey=OHXPGWPVLFPUSM-NHJLYVEHSA-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/license
- SpectraBaseCHOLAN-24-OIC ACID, 3,7,12-TRIOXO-, (5beta)-https://spectrabase.com/spectrum/3u9xlemPwKuCholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-https://spectrabase.com/spectrum/1ynWcRH1pnR
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403852697https://pubchem.ncbi.nlm.nih.gov/substance/403852697
CONTENTS