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3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA

PubChem CID
171119008
Structure
3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA_small.png
Molecular Formula
Synonyms
3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA
Molecular Weight
1216.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-04-18
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2R,3R,6R)-3-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanethioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C48H80N7O21P3S/c1-25(29-8-9-30-28-19-34(58)48(64)20-27(56)11-15-47(48,6)31(28)12-14-46(29,30)5)7-10-32(57)26(2)44(63)80-18-17-50-35(59)13-16-51-42(62)39(61)45(3,4)22-73-79(70,71)76-78(68,69)72-21-33-38(75-77(65,66)67)37(60)43(74-33)55-24-54-36-40(49)52-23-53-41(36)55/h23-34,37-39,43,56-58,60-61,64H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,43-,46-,47-,48+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PJJHUKDTGITXML-MFOUGJSISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@H]([C@@]7([C@@]6(CC[C@@H](C7)O)C)O)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C48H80N7O21P3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Lipid Maps ID (LM_ID)

2.3.2 Metabolomics Workbench ID

2.3.3 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
1216.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1215.43408475 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1215.43408475 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
470 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
80
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2340
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
17
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 2021.10.14)

3.2 Chemical Classes

3.2.1 Lipids

Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]

5 Classification

5.1 LIPID MAPS Classification

6 Information Sources

  1. LIPID MAPS
    3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA
    https://lipidmaps.org/databases/lmsd/LMST04030244
    Lipid Classification
    https://www.lipidmaps.org/
  2. Metabolomics Workbench
    3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=156885
  3. Wikidata
    3β,5α,6β,24R-Tetrahydroxycholestan-(25R)26-oyl CoA
    https://www.wikidata.org/wiki/Q117705247
  4. PubChem
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