6453725
  -OEChem-05302104282D

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 33 36  1  0  0  0  0
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 34 41  1  0  0  0  0
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 35100  1  0  0  0  0
 35101  1  0  0  0  0
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 36102  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 39111  1  0  0  0  0
 40 47  1  0  0  0  0
 40112  1  0  0  0  0
 40113  1  0  0  0  0
 41 48  1  0  0  0  0
 41114  1  0  0  0  0
 41115  1  0  0  0  0
 42116  1  0  0  0  0
 42117  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45 49  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46 47  2  0  0  0  0
 46123  1  0  0  0  0
 47124  1  0  0  0  0
 48 50  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
 50130  1  0  0  0  0
 50131  1  0  0  0  0
 50132  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6453725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
826

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
38

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCAAPAAxCIQCFSEIAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(E,2S,3R)-3-hydroxy-2-(1-oxooctadecylamino)octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>,2<I>S</I>,3<I>R</I>)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E,2S,3R)-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E,2S,3R)-3-hydroxy-2-stearamido-octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LKQLRGMMMAHREN-YJFXYUILSA-N

> <PUBCHEM_XLOGP3_AA>
13.4

> <PUBCHEM_EXACT_MASS>
730.59887537

> <PUBCHEM_MOLECULAR_FORMULA>
C41H83N2O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
731.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
730.59887537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
36  4  6
33  9  6

$$$$
