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2'-O-(alpha-D-Manp)-6'-O-(alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp)-(1-nonadecanoyl-sn-glycero-3-phospho-1'-myo-inositol)

PubChem CID
126457695
Structure
2'-O-(alpha-D-Manp)-6'-O-(alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp)-(1-nonadecanoyl-sn-glycero-3-phospho-1'-myo-inositol)_small.png
Molecular Formula
Synonyms
  • LPIM5(19:0/0:0)
  • 2'-O-(alpha-D-Manp)-6'-O-(alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp)-(1-nonadecanoyl-sn-glycero-3-phospho-1'-myo-inositol)
  • LPIM5(19:0)
  • LMGP15040038
Molecular Weight
1425.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-04-13
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2'-O-(alpha-D-Manp)-6'-O-(alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp-1->6-alpha-D-Manp)-(1-nonadecanoyl-sn-glycero-3-phospho-1'-myo-inositol).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C58H105O37P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(62)83-21-26(61)22-87-96(81,82)95-53-51(93-57-49(79)39(69)34(64)28(20-60)89-57)44(74)43(73)45(75)52(53)94-58-50(80)42(72)37(67)31(92-58)25-86-56-48(78)41(71)36(66)30(91-56)24-85-55-47(77)40(70)35(65)29(90-55)23-84-54-46(76)38(68)33(63)27(19-59)88-54/h26-31,33-61,63-80H,2-25H2,1H3,(H,81,82)/t26-,27?,28?,29?,30?,31?,33+,34-,35+,36+,37+,38?,39?,40?,41?,42?,43+,44?,45?,46+,47+,48+,49-,50+,51-,52?,53+,54-,55-,56-,57-,58+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NAXHUDJMRYUZLK-LULLKCJOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H](C([C@@H](C(C1O[C@H]2[C@H](C([C@H](C(O2)CO[C@H]3[C@H](C([C@H](C(O3)CO[C@H]4[C@H](C([C@H](C(O4)CO[C@H]5[C@H](C([C@H](C(O5)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]6[C@@H](C([C@@H](C(O6)CO)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C58H105O37P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 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
1425.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
37
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
1424.6072313 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1424.6072313 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
599Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
96
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2240
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
19
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
13
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 2016.09.28)

5 Information Sources

CONTENTS