An official website of the United States government

Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)

PubChem CID
70678599
Structure
Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)_small.png
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-).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).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

[(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)

2.1.2 InChI

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)

2.1.3 InChIKey

UGJKYEVDBCDQBN-NPYQXDOUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C60H117NO25P2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS