Showing metabocard for IPC 18:0;3/24:0;2 (MMDBc0033245)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:40:41 UTC
Update Date2022-08-31 22:30:30 UTC
Metabolite IDMMDBc0033245
Metabolite Identification
Common NameIPC 18:0;3/24:0;2
DescriptionIPC 18:0;3/24:0;2 is a Inositol-phosphoceramide (IPC). Insitol-phosphoceramides are complex sphingolipids which are formed in the inner leaflet of the Golgi apparatus. IPC may have a role in actin organization though the mechanism is unknown. The PIP2 pathway has been shown to regulate synthesis of IPCs. Mannose inositol-phosphoceramide (MIPC) are formed from IPC by the addition of mannose. [PMID: 18296751 ]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb10f84f8>


  Mrv0541 02241222582D          

 64 64  0  0  1  0            999 V2000
   17.8618    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1157    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4657    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0078    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4380    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
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  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecb10f84f8>

Download
3D SDF for #<Metabolite:0x00007fecb10f84f8>

  Mrv0541 02241222582D          

 64 64  0  0  1  0            999 V2000
   17.8618    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.1473    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.0052    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2946    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0033245

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-16-18-20-24-28-32-40(52)42(54)39(36-62-64(60,61)63-48-46(58)44(56)43(55)45(57)47(48)59)49-41(53)33-29-25-21-23-27-31-38(51)35-34-37(50)30-26-22-19-17-14-12-10-8-6-4-2/h37-40,42-48,50-52,54-59H,3-36H2,1-2H3,(H,49,53)(H,60,61)/t37-,38+,39+,40-,42+,43?,44-,45?,46?,47?,48-/m1/s1

> <INCHI_KEY>
KPHXCDUSHVEYME-HDUTWNNYSA-N

> <FORMULA>
C48H96NO14P

> <MOLECULAR_WEIGHT>
942.2479

> <EXACT_MASS>
941.656843297

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
111.96224878173014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxytetracosanamido]-3,4-dihydroxyoctadecyl]oxy}({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
7.7705401073333356

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.287053168962101

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8429068416752208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.441643190400076

> <JCHEM_POLAR_SURFACE_AREA>
266.92999999999995

> <JCHEM_REFRACTIVITY>
249.19050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxytetracosanamido]-3,4-dihydroxyoctadecyl]oxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb10f84f8>
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PDB for #<Metabolite:0x00007fecb10f84f8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      33.342  14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      32.008  12.320   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      32.008  10.780   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.341  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      36.009  10.010   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      36.009   8.470   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      37.549   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.469   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      36.009   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      36.009   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.342   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.675   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.675   6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.342   8.470   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      36.009  13.090   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      37.343  10.780   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.010  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.344  13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.678  12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.011  13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.345  12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.679  13.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.013  12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      48.013  10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      49.346  13.090   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.680  12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.014  13.090   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      52.014  14.630   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      53.347  12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.681  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.015  12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      57.348  13.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.682  12.320   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.016  13.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      61.349  12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      62.683  13.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      64.017  12.320   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      65.350  13.090   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      66.684  12.320   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      68.018  13.090   0.000  0.00  0.00           C+0
CONECT    1    2    3   19                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    1   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   19   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

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3D PDB for #<Metabolite:0x00007fecb10f84f8>
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SMILES for #<Metabolite:0x00007fecb10f84f8>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007fecb10f84f8>
InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-16-18-20-24-28-32-40(52)42(54)39(36-62-64(60,61)63-48-46(58)44(56)43(55)45(57)47(48)59)49-41(53)33-29-25-21-23-27-31-38(51)35-34-37(50)30-26-22-19-17-14-12-10-8-6-4-2/h37-40,42-48,50-52,54-59H,3-36H2,1-2H3,(H,49,53)(H,60,61)/t37-,38+,39+,40-,42+,43?,44-,45?,46?,47?,48-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H96NO14P
Average Mass942.2479
Monoisotopic Mass941.656843297
IUPAC Name{[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxytetracosanamido]-3,4-dihydroxyoctadecyl]oxy}({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxytetracosanamido]-3,4-dihydroxyoctadecyl]oxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-16-18-20-24-28-32-40(52)42(54)39(36-62-64(60,61)63-48-46(58)44(56)43(55)45(57)47(48)59)49-41(53)33-29-25-21-23-27-31-38(51)35-34-37(50)30-26-22-19-17-14-12-10-8-6-4-2/h37-40,42-48,50-52,54-59H,3-36H2,1-2H3,(H,49,53)(H,60,61)/t37-,38+,39+,40-,42+,43?,44-,45?,46?,47?,48-/m1/s1
InChI KeyKPHXCDUSHVEYME-HDUTWNNYSA-N