2'-O-(alpha-D-Manp)-(1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-1'-myo-inositol)
PubChem CID
126457392
Structure
Molecular Formula
Synonyms
- PIM1(18:1(9Z)/18:0)
- 2'-O-(alpha-D-Manp)-(1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-1'-myo-inositol)
- LMGP15010024
Molecular Weight
1027.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-04-13
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R)-1-[hydroxy-[(1R,4R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C51H95O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)64-36-38(66-41(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-65-70(62,63)69-50-47(60)45(58)44(57)46(59)49(50)68-51-48(61)43(56)42(55)39(35-52)67-51/h17,19,38-39,42-52,55-61H,3-16,18,20-37H2,1-2H3,(H,62,63)/b19-17-/t38-,39?,42-,43?,44-,45?,46?,47?,48-,49-,50-,51-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XAGHYYJWHRQORT-YGPHJDAKSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O[C@H]1[C@@H](C([C@@H](C(C1O)O)O)O)O[C@@H]2[C@@H](C([C@@H](C(O2)CO)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C51H95O18P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1027.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
44
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1026.62560317 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1026.62560317 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
289 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
70
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1410
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
7
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2016.09.28)
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Similar Compounds (2D)
Similar Conformers (3D)
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CONTENTS