Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)
PubChem CID
70678599
Structure
Molecular Formula
Synonyms
- M(IP)2C-B (C24)
- M(IP)2C-2 (C24)
- Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)
- inositol phosphomannosylinositol phosphoceramide B (C24)
- inositol phosphomannosylinositol phosphoceramide B (18:0/24:0)
Molecular Weight
1314.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2012-12-12
- Modify:2025-01-18
Description
Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to a Man-beta1-6-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(2-).
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47?,48-,49+,50+,51+,52+,53+,54-,55+,56-,57?,58+,59+,60-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UGJKYEVDBCDQBN-NPYQXDOUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C60H117NO25P2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- M(IP)2C-B (C24)
- M(IP)2C-2 (C24)
- Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)
- inositol phosphomannosylinositol phosphoceramide B (C24)
- inositol phosphomannosylinositol phosphoceramide B (18:0/24:0)
- (2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate
- CHEBI:60443
- Q27127283
- 1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]
- 1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1314.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
50
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1313.73899221 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1313.73899221 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
442 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
88
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1890
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
1
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)
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 Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChEBIIns-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60443
- Metabolomics WorkbenchIns-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=61145
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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