Ac3PIM2 19:0_19:0_17:1
PubChem CID
164238008
Structure
Molecular Formula
Synonyms
Ac3PIM2 19:0_19:0_17:1
Molecular Weight
1469.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
[3-[[2-[6-[[(Z)-heptadec-7-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C76H141O24P/c1-4-7-10-13-16-19-22-25-28-30-33-36-38-41-44-47-50-60(78)92-54-57(95-62(80)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)55-94-101(90,91)100-74-72(98-75-70(88)65(83)63(81)58(53-77)96-75)68(86)67(85)69(87)73(74)99-76-71(89)66(84)64(82)59(97-76)56-93-61(79)51-48-45-42-39-35-32-27-24-21-18-15-12-9-6-3/h32,35,57-59,63-77,81-89H,4-31,33-34,36-56H2,1-3H3,(H,90,91)/b35-32-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DQXNWAYVYCMFJI-JCUPVDEDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)COC(=O)CCCCC/C=C\CCCCCCCCC)O)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C76H141O24P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1469.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
17.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
66
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1468.95504236 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1468.95504236 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
374Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
101
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2130
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
17
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
1467.94722
Ionization Mode
negative
Retention Time
12.65
Top 5 Peaks
1169.66 100
297.2792 40.04
1199.707 25.03
267.2323 20.02
815.347 20.02
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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