1-Archaetidyl-1D-myo-inositol 3-phosphate
PubChem CID
71581065
Structure
Molecular Formula
Synonyms
- archaetidylinositol phosphate
- 1-Archaetidyl-1D-myo-inositol 3-phosphate
- saturated archaetidylinositol 3-phosphate
- CHEBI:74081
- 1-saturated archaetidyl-1D-myo-inositol 3-phosphate
Molecular Weight
975.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-07-02
- Modify:2025-01-18
Description
1-archaetidyl-1D-myo-inositol 3-phosphate is a glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. It is an ether lipid and a glycerophosphoinositol phosphate. It is functionally related to a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-1D-myo-inositol 3-phosphate(3-).
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ZEUIOZPPYUDCRR-YLALLHFRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C49H100O14P2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- archaetidylinositol phosphate
- 1-Archaetidyl-1D-myo-inositol 3-phosphate
- saturated archaetidylinositol 3-phosphate
- CHEBI:74081
- 1-saturated archaetidyl-1D-myo-inositol 3-phosphate
- 2,3-diphytanyl-sn-glycero-1-phospho-(1'-myo-inositol-3'-phosphate)
- (1R,2R,3S,4R,5S,6S)-3-({[(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate
- (1R,2R,3S,4R,5S,6S)-3-((((2S)-2,3-bis(((3R,7R,11R)-3,7,11,15-tetramethylhexadecyl)oxy)propoxy)(hydroxy)phosphoryl)oxy)-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate
- Q27144393
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
975.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
40
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
974.65883185 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
974.65883185 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
222 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1270
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
13
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 2019.01.04)
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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)
- ChEBI1-archaetidyl-1D-myo-inositol 3-phosphatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74081
- Metabolomics Workbench1-archaetidyl-1D-myo-inositol 3-phosphatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=66814
- Wikidata1-archaetidyl-1D-myo-inositol 3-phosphatehttps://www.wikidata.org/wiki/Q27144393
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS