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Norhyodeoxycholic acid

PubChem CID
70676190
Structure
Norhyodeoxycholic acid_small.png
Norhyodeoxycholic acid_3D_Structure.png
Molecular Formula
Synonyms
  • Norhyodeoxycholic acid
  • 77518-23-1
  • (3R)-3-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
  • (5beta)-3alpha,6alpha-dihydroxy-24-norcholan-23-oic acid
  • 24-nor-3alpha,6alpha-dihydroxy-5beta-cholan-23-oic acid
Molecular Weight
378.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-12-03
  • Modify:
    2025-01-18
Description
Norhyodeoxycholic acid is a cholanoid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Norhyodeoxycholic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

ZBAVIUQLFUYWMT-NNUWNQTCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

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

2.2 Molecular Formula

C23H38O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 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
378.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
378.27700969 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
378.27700969 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
591
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
10
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 2012.11.26)

3.2 Chemical Classes

3.2.1 Lipids

Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C23 bile acids, alcohols, and derivatives [ST0406]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[2M+H]+
Precursor m/z
757.561
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks

343.262878 100

344.265015 92.50

325.251068 42.14

161.132065 29.33

361.271881 19.93

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Thumbnail
2 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[2M+Na]+
Precursor m/z
779.543
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks

401.263397 100

402.267578 33.92

343.261475 21.30

419.274750 16.14

344.265167 7.67

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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 ChEBI Ontology

8.2 LIPID MAPS Classification

9 Information Sources

CONTENTS